3-[(E)-hexadec-1-enyl]oxolane-2,5-dione

C20H34O3 — CID 5354625

IUPAC3-[(E)-hexadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCC/C=C/C1CC(=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/h15-16,18H,2-14,17H2,1H3/b16-15+
InChIKeyRSPWVGZWUBNLQU-FOCLMDBBSA-N
MW322.49 g/mol
LogP5.72
Rot. Bonds14

About 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione

3-[(E)-hexadec-1-enyl]oxolane-2,5-dione (PubChem CID 5354625) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hexadec-1-enyl]oxolane-2,5-dione
PubChem CID5354625
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[(E)-hexadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCC/C=C/C1CC(=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/h15-16,18H,2-14,17H2,1H3/b16-15+
InChIKeyRSPWVGZWUBNLQU-FOCLMDBBSA-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

(2-Dodecenyl)succinic anhydride
CID 5362708
1-Octenyl succinic anhydride
CID 5362721
2,5-Furandione, dihydro-3-(octadecen-1-yl)-
CID 5354626
Dodecenylsuccinic anhydride
CID 6433892
2-Octenylsuccinic anhydride, (2E)-
CID 5362689
3-(1-Dodecen-1-yl)dihydro-2,5-furandione
CID 32933
2-Dodecen-1-ylsuccinic anhydride
CID 29772
Nonenylsuccinic anhydride
CID 5354806
2-Octenylsuccinic anhydride
CID 534543
2,5-Furandione, dihydro-3-(2-tetradecen-1-yl)-
CID 108239
2,5-Furandione, 3-(2-hexadecen-1-yl)dihydro-
CID 5362664
2,5-Furandione, dihydro-3-(2-octadecen-1-yl)-
CID 5363103

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione (CID 5354625) is 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione is CCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione?
The InChIKey is RSPWVGZWUBNLQU-FOCLMDBBSA-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/h15-16,18H,2-14,17H2,1H3/b16-15+.
What are the key properties of 3-[(E)-hexadec-1-enyl]oxolane-2,5-dione?
3-[(E)-hexadec-1-enyl]oxolane-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-[(E)-hexadec-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 5354625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).