Chemical substance record

Deoxylapachol

3568-90-9C₁₅H₁₄O₂226.275 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone substituted by a 3-methylbut-2-en-1-yl group at position 2. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	3568-90-9	ChEBI ↗
Molecular formula	C₁₅H₁₄O₂	ChEBI ↗
Molar mass	226.275 g/mol	ChEBI ↗
Monoisotopic mass	226.09938 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:4414	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	226.27 g/mol	PubChem ↗
Exact mass	226.099379685 Da	PubChem ↗
Computed XLogP	3.8	PubChem ↗
Topological polar surface area (Å²)	34.1	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	2	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

deoxylapachol

IUPAC name

2-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

InChIKey

OSDFYZPKJKRCRR-UHFFFAOYSA-N

SMILES

CC(C)=CCC1=CC(=O)c2ccccc2C1=O

InChI

InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

Names & synonyms

2-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

1,4-naphthoquinonesChEBI parent class · 132142 ↗olefinic compoundChEBI parent class · 78840 ↗

ketone organic molecular entity

Roles recorded in ChEBI

antineoplastic agentantifungal agentmarine metaboliteplant metabolitealgal metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.0044194 mol

Uses 226.275 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 15 atoms

79.62%

O

Oxygen · 2 atoms

14.14%

H

Hydrogen · 14 atoms

6.24%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Occupational allergic contact dermatitis caused by wood dusts. ↗Contact dermatitis · 2001 Apr · PMID 11260236

Activity of quinones from teak (Tectona grandis) on fungal cell wall stress. ↗Planta medica · 2006 Aug · PMID 16972200

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:4414

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 97448 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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