3-hexadec-4-enyloxolane-2,5-dione

C20H34O3 — CID 90097547

IUPAC3-hexadec-4-enyloxolane-2,5-dione
SMILESCCCCCCCCCCCC=CCCCC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h12-13,18H,2-11,14-17H2,1H3
InChIKeyWEMSQKCCLGRCMC-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.72
Rot. Bonds14

About 3-hexadec-4-enyloxolane-2,5-dione

3-hexadec-4-enyloxolane-2,5-dione (PubChem CID 90097547) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-hexadec-4-enyloxolane-2,5-dione.

Molecular Properties

Compound Name3-hexadec-4-enyloxolane-2,5-dione
PubChem CID90097547
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-hexadec-4-enyloxolane-2,5-dione
SMILESCCCCCCCCCCCC=CCCCC1CC(=O)OC1=O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h12-13,18H,2-11,14-17H2,1H3
InChIKeyWEMSQKCCLGRCMC-UHFFFAOYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.72
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'}

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Related Compounds

3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-docos-2-enyloxolane-2,5-dione
CID 88737726
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-octadec-2-enylsulfanyloxolane-2,5-dione
CID 173338234

Frequently Asked Questions

What is the IUPAC name of 3-hexadec-4-enyloxolane-2,5-dione?
The IUPAC name of 3-hexadec-4-enyloxolane-2,5-dione (CID 90097547) is 3-hexadec-4-enyloxolane-2,5-dione.
What is the SMILES notation for 3-hexadec-4-enyloxolane-2,5-dione?
The canonical SMILES for 3-hexadec-4-enyloxolane-2,5-dione is CCCCCCCCCCCC=CCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-hexadec-4-enyloxolane-2,5-dione?
The InChIKey is WEMSQKCCLGRCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h12-13,18H,2-11,14-17H2,1H3.
What are the key properties of 3-hexadec-4-enyloxolane-2,5-dione?
3-hexadec-4-enyloxolane-2,5-dione has a molecular weight of 322.49 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadec-4-enyloxolane-2,5-dione is sourced from PubChem (CID 90097547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).