(Z)-2-(2-oxoethenyl)octadec-9-enoic acid

C20H34O3 — CID 87083939

IUPAC(Z)-2-(2-oxoethenyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C=C=O)C(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,17,19H,2-8,11-16H2,1H3,(H,22,23)/b10-9-
InChIKeyXYTCIMMKONFRBI-KTKRTIGZSA-N
MW322.49 g/mol
LogP5.72
Rot. Bonds16

About (Z)-2-(2-oxoethenyl)octadec-9-enoic acid

(Z)-2-(2-oxoethenyl)octadec-9-enoic acid (PubChem CID 87083939) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (Z)-2-(2-oxoethenyl)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-oxoethenyl)octadec-9-enoic acid
PubChem CID87083939
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(Z)-2-(2-oxoethenyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C=C=O)C(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,17,19H,2-8,11-16H2,1H3,(H,22,23)/b10-9-
InChIKeyXYTCIMMKONFRBI-KTKRTIGZSA-N
XLogP5.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-(2-oxoethenyl)octadec-9-enoic 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

2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
2-hydroxydocosa-9,13-dienoic acid
CID 139771533

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-oxoethenyl)octadec-9-enoic acid?
The IUPAC name of (Z)-2-(2-oxoethenyl)octadec-9-enoic acid (CID 87083939) is (Z)-2-(2-oxoethenyl)octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-(2-oxoethenyl)octadec-9-enoic acid?
The canonical SMILES for (Z)-2-(2-oxoethenyl)octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C=C=O)C(=O)O.
What is the InChIKey of (Z)-2-(2-oxoethenyl)octadec-9-enoic acid?
The InChIKey is XYTCIMMKONFRBI-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,17,19H,2-8,11-16H2,1H3,(H,22,23)/b10-9-.
What are the key properties of (Z)-2-(2-oxoethenyl)octadec-9-enoic acid?
(Z)-2-(2-oxoethenyl)octadec-9-enoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-oxoethenyl)octadec-9-enoic acid is sourced from PubChem (CID 87083939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).