1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one

C25H40O3 — CID 85250956

IUPAC1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,27-28H,2-8,11-18H2,1H3
InChIKeyKRPARHHCQTYXKH-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.25
Rot. Bonds17

About 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one

1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one (PubChem CID 85250956) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
PubChem CID85250956
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,27-28H,2-8,11-18H2,1H3
InChIKeyKRPARHHCQTYXKH-UHFFFAOYSA-N
XLogP7.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one?
The IUPAC name of 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one (CID 85250956) is 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one is CCCCCCCCC=CCCCCCCCC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one?
The InChIKey is KRPARHHCQTYXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,27-28H,2-8,11-18H2,1H3.
What are the key properties of 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one?
1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one has a molecular weight of 388.59 g/mol, XLogP of 7.25, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one is sourced from PubChem (CID 85250956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).