[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate

C22H38O5 — CID 10643635

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-22(17-23,27-21(20)25)18-26-19(2)24/h15,23H,3-14,16-18H2,1-2H3/b20-15-
InChIKeyCANHUQMSCFNKBO-HKWRFOASSA-N
MW382.54 g/mol
LogP4.86
Rot. Bonds15

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate (PubChem CID 10643635) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate
PubChem CID10643635
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-22(17-23,27-21(20)25)18-26-19(2)24/h15,23H,3-14,16-18H2,1-2H3/b20-15-
InChIKeyCANHUQMSCFNKBO-HKWRFOASSA-N
XLogP4.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate 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 [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate (CID 10643635) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate is CCCCCCCCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate?
The InChIKey is CANHUQMSCFNKBO-HKWRFOASSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-22(17-23,27-21(20)25)18-26-19(2)24/h15,23H,3-14,16-18H2,1-2H3/b20-15-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate has a molecular weight of 382.54 g/mol, XLogP of 4.86, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10643635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).