(12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one

C21H38O2 — CID 44302161

IUPAC(12Z,15Z)-1-hydroxyhenicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCO
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,22H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyVOOONHBFXJHNHW-HZJYTTRNSA-N
MW322.50 g/mol
LogP6.30
Rot. Bonds17

About (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one

(12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one (PubChem CID 44302161) has the molecular formula C21H38O2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (12Z,15Z)-1-hydroxyhenicosa-12,15-dien-4-one.

Molecular Properties

Compound Name(12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one
PubChem CID44302161
Molecular FormulaC21H38O2
Molecular Weight322.50 g/mol
Exact Mass322.29
IUPAC Name(12Z,15Z)-1-hydroxyhenicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCO
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,22H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyVOOONHBFXJHNHW-HZJYTTRNSA-N
XLogP6.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity305

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one?
The IUPAC name of (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one (CID 44302161) is (12Z,15Z)-1-hydroxyhenicosa-12,15-dien-4-one.
What is the SMILES notation for (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one?
The canonical SMILES for (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCCO.
What is the InChIKey of (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one?
The InChIKey is VOOONHBFXJHNHW-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,22H,2-5,8,11-20H2,1H3/b7-6-,10-9-.
What are the key properties of (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one?
(12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one has a molecular weight of 322.50 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one is sourced from PubChem (CID 44302161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).