8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid

C18H30O4 — CID 74218382

IUPAC8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid
SMILESCCCCCC(=O)C=CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)
InChIKeyBJIKXWWZEPAKQC-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.27
Rot. Bonds14

About 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid

8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid (PubChem CID 74218382) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid
PubChem CID74218382
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid
SMILESCCCCCC(=O)C=CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)
InChIKeyBJIKXWWZEPAKQC-UHFFFAOYSA-N
XLogP4.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic 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

Vernolic acid
CID 5356421
9(10)-EpOME
CID 6246154
A-26771B
CID 11143436
9(10)-Epoxy-12Z-octadecenoic acid
CID 12097313
12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
Mueggelone
CID 10266359
14,15-Ep-11-HETrE
CID 11954058
alpha-9(10)-EpODE
CID 16061060
alpha-12(13)-EpODE
CID 16061061
alpha-15(16)-EpODE
CID 16061062
9,10-Epoxy-12-octadecenoic acid
CID 5283018

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid (CID 74218382) is 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid is CCCCCC(=O)C=CC1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid?
The InChIKey is BJIKXWWZEPAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21).
What are the key properties of 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid?
8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoic acid is sourced from PubChem (CID 74218382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).