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

C21H38O — CID 10946721

IUPAC(12Z,15Z)-henicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22)19-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-
InChIKeyXCPAOBADLUZDRY-MURFETPASA-N
MW306.53 g/mol
LogP7.17
Rot. Bonds16

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

(12Z,15Z)-henicosa-12,15-dien-4-one (PubChem CID 10946721) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (12Z,15Z)-henicosa-12,15-dien-4-one.

Molecular Properties

Compound Name(12Z,15Z)-henicosa-12,15-dien-4-one
PubChem CID10946721
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(12Z,15Z)-henicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22)19-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-
InChIKeyXCPAOBADLUZDRY-MURFETPASA-N
XLogP7.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-nonadec-12-en-9-one
CID 15584258
tetracosa-20,23-dien-10-one
CID 123873281
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
3-oxoicosa-11,14-dienoic acid
CID 123247176
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-henicosa-12,15-dien-4-one?
The IUPAC name of (12Z,15Z)-henicosa-12,15-dien-4-one (CID 10946721) is (12Z,15Z)-henicosa-12,15-dien-4-one.
What is the SMILES notation for (12Z,15Z)-henicosa-12,15-dien-4-one?
The canonical SMILES for (12Z,15Z)-henicosa-12,15-dien-4-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)CCC.
What is the InChIKey of (12Z,15Z)-henicosa-12,15-dien-4-one?
The InChIKey is XCPAOBADLUZDRY-MURFETPASA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22)19-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-.
What are the key properties of (12Z,15Z)-henicosa-12,15-dien-4-one?
(12Z,15Z)-henicosa-12,15-dien-4-one has a molecular weight of 306.53 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-henicosa-12,15-dien-4-one is sourced from PubChem (CID 10946721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).