3-[(E)-henicos-10-enyl]oxolane-2,5-dione

C25H44O3 — CID 101277064

IUPAC3-[(E)-henicos-10-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(26)28-25(23)27/h11-12,23H,2-10,13-22H2,1H3/b12-11+
InChIKeyPTCOXIDDWXPJIO-VAWYXSNFSA-N
MW392.62 g/mol
LogP7.67
Rot. Bonds19

About 3-[(E)-henicos-10-enyl]oxolane-2,5-dione

3-[(E)-henicos-10-enyl]oxolane-2,5-dione (PubChem CID 101277064) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 3-[(E)-henicos-10-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-henicos-10-enyl]oxolane-2,5-dione
PubChem CID101277064
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name3-[(E)-henicos-10-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(26)28-25(23)27/h11-12,23H,2-10,13-22H2,1H3/b12-11+
InChIKeyPTCOXIDDWXPJIO-VAWYXSNFSA-N
XLogP7.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-henicos-10-enyl]oxolane-2,5-dione 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

3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-docos-2-enyloxolane-2,5-dione
CID 88737726
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463
3-(8-ethylhexadecyl)oxolane-2,5-dione
CID 90097456

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-henicos-10-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-henicos-10-enyl]oxolane-2,5-dione (CID 101277064) is 3-[(E)-henicos-10-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-henicos-10-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-henicos-10-enyl]oxolane-2,5-dione is CCCCCCCCCC/C=C/CCCCCCCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-henicos-10-enyl]oxolane-2,5-dione?
The InChIKey is PTCOXIDDWXPJIO-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(26)28-25(23)27/h11-12,23H,2-10,13-22H2,1H3/b12-11+.
What are the key properties of 3-[(E)-henicos-10-enyl]oxolane-2,5-dione?
3-[(E)-henicos-10-enyl]oxolane-2,5-dione has a molecular weight of 392.62 g/mol, XLogP of 7.67, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-henicos-10-enyl]oxolane-2,5-dione is sourced from PubChem (CID 101277064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).