5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione

C25H38O3 — CID 25158961

IUPAC5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)CC1=O
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(2)20-24(25)28/h4-5,7-8,10-11,21,25H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyKTARHXWNMZWAJO-YSTUJMKBSA-N
MW386.58 g/mol
LogP6.33
Rot. Bonds14

About 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione

5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione (PubChem CID 25158961) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
PubChem CID25158961
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)CC1=O
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(2)20-24(25)28/h4-5,7-8,10-11,21,25H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyKTARHXWNMZWAJO-YSTUJMKBSA-N
XLogP6.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
CID 14216465
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
CID 87067082
CID 87067082
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 173150856

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?
The IUPAC name of 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione (CID 25158961) is 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)CC1=O.
What is the InChIKey of 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?
The InChIKey is KTARHXWNMZWAJO-YSTUJMKBSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(2)20-24(25)28/h4-5,7-8,10-11,21,25H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?
5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione has a molecular weight of 386.58 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 25158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).