12-(oxomethylidene)octadecanoic acid

C19H34O3 — CID 141120362

IUPAC12-(oxomethylidene)octadecanoic acid
SMILESCCCCCCC(=C=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C19H34O3/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22/h2-16H2,1H3,(H,21,22)
InChIKeyWZHKPGACWYLDMK-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.70
Rot. Bonds16

About 12-(oxomethylidene)octadecanoic acid

12-(oxomethylidene)octadecanoic acid (PubChem CID 141120362) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 12-(oxomethylidene)octadecanoic acid.

Molecular Properties

Compound Name12-(oxomethylidene)octadecanoic acid
PubChem CID141120362
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name12-(oxomethylidene)octadecanoic acid
SMILESCCCCCCC(=C=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C19H34O3/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22/h2-16H2,1H3,(H,21,22)
InChIKeyWZHKPGACWYLDMK-UHFFFAOYSA-N
XLogP5.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(oxomethylidene)octadecanoic 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

carbon dioxide;tricosanoic acid
CID 162218172
henicosane;tetracontanoic acid
CID 175935348
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of 12-(oxomethylidene)octadecanoic acid?
The IUPAC name of 12-(oxomethylidene)octadecanoic acid (CID 141120362) is 12-(oxomethylidene)octadecanoic acid.
What is the SMILES notation for 12-(oxomethylidene)octadecanoic acid?
The canonical SMILES for 12-(oxomethylidene)octadecanoic acid is CCCCCCC(=C=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-(oxomethylidene)octadecanoic acid?
The InChIKey is WZHKPGACWYLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22/h2-16H2,1H3,(H,21,22).
What are the key properties of 12-(oxomethylidene)octadecanoic acid?
12-(oxomethylidene)octadecanoic acid has a molecular weight of 310.48 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(oxomethylidene)octadecanoic acid is sourced from PubChem (CID 141120362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).