1-(3,4-dihydroxyphenyl)docos-13-en-5-one

C28H46O3 — CID 85190896

IUPAC1-(3,4-dihydroxyphenyl)docos-13-en-5-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(29)21-18-17-19-25-22-23-27(30)28(31)24-25/h9-10,22-24,30-31H,2-8,11-21H2,1H3
InChIKeyRLQBAGQABRADHE-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.42
Rot. Bonds20

About 1-(3,4-dihydroxyphenyl)docos-13-en-5-one

1-(3,4-dihydroxyphenyl)docos-13-en-5-one (PubChem CID 85190896) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)docos-13-en-5-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)docos-13-en-5-one
PubChem CID85190896
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name1-(3,4-dihydroxyphenyl)docos-13-en-5-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(29)21-18-17-19-25-22-23-27(30)28(31)24-25/h9-10,22-24,30-31H,2-8,11-21H2,1H3
InChIKeyRLQBAGQABRADHE-UHFFFAOYSA-N
XLogP8.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)docos-13-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
(E)-triacont-15-ene-8,23-dione
CID 11849500
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
CID 72953865
1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
CID 85250956
hexacosa-17,20-dien-9-one
CID 163047379
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)docos-13-en-5-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)docos-13-en-5-one (CID 85190896) is 1-(3,4-dihydroxyphenyl)docos-13-en-5-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)docos-13-en-5-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)docos-13-en-5-one is CCCCCCCCC=CCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)docos-13-en-5-one?
The InChIKey is RLQBAGQABRADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(29)21-18-17-19-25-22-23-27(30)28(31)24-25/h9-10,22-24,30-31H,2-8,11-21H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)docos-13-en-5-one?
1-(3,4-dihydroxyphenyl)docos-13-en-5-one has a molecular weight of 430.67 g/mol, XLogP of 8.42, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)docos-13-en-5-one is sourced from PubChem (CID 85190896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).