oxolan-2-one;12-(oxomethylidene)octadecanoic acid

C23H40O5 — CID 159831329

IUPACoxolan-2-one;12-(oxomethylidene)octadecanoic acid
SMILESCCCCCCC(=C=O)CCCCCCCCCCC(=O)O.O=C1CCCO1
InChIInChI=1S/C19H34O3.C4H6O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22;5-4-2-1-3-6-4/h2-16H2,1H3,(H,21,22);1-3H2
InChIKeyNNMPHSUVRGEEEO-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.02
Rot. Bonds16

About oxolan-2-one;12-(oxomethylidene)octadecanoic acid

oxolan-2-one;12-(oxomethylidene)octadecanoic acid (PubChem CID 159831329) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is oxolan-2-one;12-(oxomethylidene)octadecanoic acid.

Molecular Properties

Compound Nameoxolan-2-one;12-(oxomethylidene)octadecanoic acid
PubChem CID159831329
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Nameoxolan-2-one;12-(oxomethylidene)octadecanoic acid
SMILESCCCCCCC(=C=O)CCCCCCCCCCC(=O)O.O=C1CCCO1
InChIInChI=1S/C19H34O3.C4H6O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22;5-4-2-1-3-6-4/h2-16H2,1H3,(H,21,22);1-3H2
InChIKeyNNMPHSUVRGEEEO-UHFFFAOYSA-N
XLogP6.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxolan-2-one;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

12-(oxomethylidene)octadecanoic acid
CID 141120362
cyclobutanone;undecanoic acid
CID 53445946
butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid
CID 174974805
butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one
CID 174546976
carbon dioxide;tricosanoic acid
CID 162218172
dioxane;undecanoic acid
CID 174785577
dioxane;tridecanoic acid
CID 174785517
N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
CID 175233705
N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
CID 174892658
hexanoic acid;oxirane
CID 159231946
oxolan-2-one;propane
CID 91446607
decanedioic acid;dodecane
CID 159822517

Frequently Asked Questions

What is the IUPAC name of oxolan-2-one;12-(oxomethylidene)octadecanoic acid?
The IUPAC name of oxolan-2-one;12-(oxomethylidene)octadecanoic acid (CID 159831329) is oxolan-2-one;12-(oxomethylidene)octadecanoic acid.
What is the SMILES notation for oxolan-2-one;12-(oxomethylidene)octadecanoic acid?
The canonical SMILES for oxolan-2-one;12-(oxomethylidene)octadecanoic acid is CCCCCCC(=C=O)CCCCCCCCCCC(=O)O.O=C1CCCO1.
What is the InChIKey of oxolan-2-one;12-(oxomethylidene)octadecanoic acid?
The InChIKey is NNMPHSUVRGEEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3.C4H6O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19(21)22;5-4-2-1-3-6-4/h2-16H2,1H3,(H,21,22);1-3H2.
What are the key properties of oxolan-2-one;12-(oxomethylidene)octadecanoic acid?
oxolan-2-one;12-(oxomethylidene)octadecanoic acid has a molecular weight of 396.57 g/mol, XLogP of 6.02, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-one;12-(oxomethylidene)octadecanoic acid is sourced from PubChem (CID 159831329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).