(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate

C22H38O5 — CID 23168254

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC1COC(=O)O1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20H,2-8,11-19H2,1H3/b10-9+
InChIKeyAVMXLQVFEFLXOH-MDZDMXLPSA-N
MW382.54 g/mol
LogP6.10
Rot. Bonds17

About (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate

(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate (PubChem CID 23168254) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate
PubChem CID23168254
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC1COC(=O)O1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20H,2-8,11-19H2,1H3/b10-9+
InChIKeyAVMXLQVFEFLXOH-MDZDMXLPSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate (CID 23168254) is (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate?
The InChIKey is AVMXLQVFEFLXOH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20H,2-8,11-19H2,1H3/b10-9+.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate?
(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate has a molecular weight of 382.54 g/mol, XLogP of 6.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate is sourced from PubChem (CID 23168254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).