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

C22H38O3 — CID 5363103

IUPAC3-[(E)-octadec-2-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3/b17-16+
InChIKeyKLAIOABSDQUNSA-WUKNDPDISA-N
MW350.54 g/mol
LogP6.50
Rot. Bonds16

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

3-[(E)-octadec-2-enyl]oxolane-2,5-dione (PubChem CID 5363103) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 3-[(E)-octadec-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-octadec-2-enyl]oxolane-2,5-dione
PubChem CID5363103
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name3-[(E)-octadec-2-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3/b17-16+
InChIKeyKLAIOABSDQUNSA-WUKNDPDISA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.50
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-(tetrapropenyl)-
CID 6438029
2,5-Furandione, 3-(hexadecen-1-yl)dihydro-
CID 5354625
2,5-Furandione, dihydro-3-(2-tetradecen-1-yl)-
CID 108239

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-octadec-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-octadec-2-enyl]oxolane-2,5-dione (CID 5363103) is 3-[(E)-octadec-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-octadec-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-octadec-2-enyl]oxolane-2,5-dione is CCCCCCCCCCCCCCC/C=C/CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-octadec-2-enyl]oxolane-2,5-dione?
The InChIKey is KLAIOABSDQUNSA-WUKNDPDISA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3/b17-16+.
What are the key properties of 3-[(E)-octadec-2-enyl]oxolane-2,5-dione?
3-[(E)-octadec-2-enyl]oxolane-2,5-dione has a molecular weight of 350.54 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 5363103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).