(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one

C22H38O — CID 155312053

IUPAC(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)CC
InChIInChI=1S/C22H38O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)21(3)5-2/h9-10,12-13,15-16,21H,4-8,11,14,17-20H2,1-3H3/b10-9-,13-12-,16-15-
InChIKeyYFQLFFIIHAXUBO-YOILPLPUSA-N
MW318.55 g/mol
LogP7.19
Rot. Bonds15

About (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one

(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one (PubChem CID 155312053) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one.

Molecular Properties

Compound Name(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
PubChem CID155312053
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)CC
InChIInChI=1S/C22H38O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)21(3)5-2/h9-10,12-13,15-16,21H,4-8,11,14,17-20H2,1-3H3/b10-9-,13-12-,16-15-
InChIKeyYFQLFFIIHAXUBO-YOILPLPUSA-N
XLogP7.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.19
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'}

Analyze (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one with MolForge

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Related Compounds

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CID 123315985
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
tetracosa-6,9,12,15,18-pentaenoic acid
CID 72731988
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraen-2-one
CID 87555668
hexacosa-17,20-dien-9-one
CID 163047379
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
hexacosa-9,12-dienoic acid
CID 169276991

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one?
The IUPAC name of (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one (CID 155312053) is (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one.
What is the SMILES notation for (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one?
The canonical SMILES for (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)CC.
What is the InChIKey of (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one?
The InChIKey is YFQLFFIIHAXUBO-YOILPLPUSA-N. The full InChI is InChI=1S/C22H38O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)21(3)5-2/h9-10,12-13,15-16,21H,4-8,11,14,17-20H2,1-3H3/b10-9-,13-12-,16-15-.
What are the key properties of (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one?
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one has a molecular weight of 318.55 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one is sourced from PubChem (CID 155312053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).