1-(3,5-dihydroxyphenyl)henicos-14-en-2-one

C27H44O3 — CID 72953865

IUPAC1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3
InChIKeyNWXMHBXCXFNPAS-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.03
Rot. Bonds19

About 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one

1-(3,5-dihydroxyphenyl)henicos-14-en-2-one (PubChem CID 72953865) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
PubChem CID72953865
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3
InChIKeyNWXMHBXCXFNPAS-UHFFFAOYSA-N
XLogP8.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.03
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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5-undec-3-enylbenzene-1,3-diol
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(E)-triacont-15-ene-8,23-dione
CID 11849500
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
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hexacosa-17,20-dien-9-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one?
The IUPAC name of 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one (CID 72953865) is 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one is CCCCCCC=CCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one?
The InChIKey is NWXMHBXCXFNPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3.
What are the key properties of 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one?
1-(3,5-dihydroxyphenyl)henicos-14-en-2-one has a molecular weight of 416.65 g/mol, XLogP of 8.03, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)henicos-14-en-2-one is sourced from PubChem (CID 72953865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).