5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one

C22H40O3 — CID 129106846

IUPAC5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(O)OC1=O
InChIInChI=1S/C22H40O3/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/h17-18,20-21,23H,2-16,19H2,1H3/b18-17+
InChIKeyLVVOZGMJAFIXLY-ISLYRVAYSA-N
MW352.56 g/mol
LogP6.30
Rot. Bonds16

About 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one

5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one (PubChem CID 129106846) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one
PubChem CID129106846
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one
SMILESCCCCCCCCCCCCCCCC/C=C/C1CC(O)OC1=O
InChIInChI=1S/C22H40O3/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/h17-18,20-21,23H,2-16,19H2,1H3/b18-17+
InChIKeyLVVOZGMJAFIXLY-ISLYRVAYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one?
The IUPAC name of 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one (CID 129106846) is 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one?
The canonical SMILES for 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one is CCCCCCCCCCCCCCCC/C=C/C1CC(O)OC1=O.
What is the InChIKey of 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one?
The InChIKey is LVVOZGMJAFIXLY-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H40O3/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/h17-18,20-21,23H,2-16,19H2,1H3/b18-17+.
What are the key properties of 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one?
5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one has a molecular weight of 352.56 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[(E)-octadec-1-enyl]oxolan-2-one is sourced from PubChem (CID 129106846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).