2-[(E)-octadec-2-enyl]butanedioic acid

C22H40O4 — CID 6437288

IUPAC2-[(E)-octadec-2-enyl]butanedioic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h16-17,20H,2-15,18-19H2,1H3,(H,23,24)(H,25,26)/b17-16+
InChIKeyOVQJAEGJPUEXQD-WUKNDPDISA-N
MW368.56 g/mol
LogP6.59
Rot. Bonds19

About 2-[(E)-octadec-2-enyl]butanedioic acid

2-[(E)-octadec-2-enyl]butanedioic acid (PubChem CID 6437288) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-[(E)-octadec-2-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-octadec-2-enyl]butanedioic acid
PubChem CID6437288
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name2-[(E)-octadec-2-enyl]butanedioic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h16-17,20H,2-15,18-19H2,1H3,(H,23,24)(H,25,26)/b17-16+
InChIKeyOVQJAEGJPUEXQD-WUKNDPDISA-N
XLogP6.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-octadec-2-enyl]butanedioic 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

Mead Acid
CID 5312531
7,7-Dimethyl-5,8-eicosadienoic acid
CID 5312331
Butanedioic acid, 2-(dodecen-1-yl)-
CID 5463970
5,8,11-Eicosatrienoic Acid
CID 5282825
(5Z,9Z)-5,9-heptacosadienoic acid
CID 44567153
5Z,9Z-eicosadienoic acid
CID 52921852
Butanedioic acid, 2-(2-octadecen-1-yl)-
CID 107045
Dodecenylsuccinic acid
CID 166693
Sebaleic acid
CID 5312474
EICOSA-5,8-DIENOIC ACID (20:2 n-12)
CID 16759360
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
trans-5-Octadecenoic acid
CID 5282753

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-octadec-2-enyl]butanedioic acid?
The IUPAC name of 2-[(E)-octadec-2-enyl]butanedioic acid (CID 6437288) is 2-[(E)-octadec-2-enyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-octadec-2-enyl]butanedioic acid?
The canonical SMILES for 2-[(E)-octadec-2-enyl]butanedioic acid is CCCCCCCCCCCCCCC/C=C/CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-octadec-2-enyl]butanedioic acid?
The InChIKey is OVQJAEGJPUEXQD-WUKNDPDISA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h16-17,20H,2-15,18-19H2,1H3,(H,23,24)(H,25,26)/b17-16+.
What are the key properties of 2-[(E)-octadec-2-enyl]butanedioic acid?
2-[(E)-octadec-2-enyl]butanedioic acid has a molecular weight of 368.56 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-octadec-2-enyl]butanedioic acid is sourced from PubChem (CID 6437288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).