2-(2-methylpropyl)octadeca-9,12,15-trienoic acid

C22H38O2 — CID 91105284

IUPAC2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC(C)C)C(=O)O
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(23)24)19-20(2)3/h5-6,8-9,11-12,20-21H,4,7,10,13-19H2,1-3H3,(H,23,24)
InChIKeyWSYMFSVNAGKOAP-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.93
Rot. Bonds15

About 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid

2-(2-methylpropyl)octadeca-9,12,15-trienoic acid (PubChem CID 91105284) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
PubChem CID91105284
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC(C)C)C(=O)O
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(23)24)19-20(2)3/h5-6,8-9,11-12,20-21H,4,7,10,13-19H2,1-3H3,(H,23,24)
InChIKeyWSYMFSVNAGKOAP-UHFFFAOYSA-N
XLogP6.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
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 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid 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

(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
(3Z,6Z,9Z,12Z,15Z)-21-methyldocosa-3,6,9,12,15-pentaene
CID 173133172
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid?
The IUPAC name of 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid (CID 91105284) is 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid.
What is the SMILES notation for 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid?
The canonical SMILES for 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid is CCC=CCC=CCC=CCCCCCCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid?
The InChIKey is WSYMFSVNAGKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(23)24)19-20(2)3/h5-6,8-9,11-12,20-21H,4,7,10,13-19H2,1-3H3,(H,23,24).
What are the key properties of 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid?
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid has a molecular weight of 334.54 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 91105284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).