[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

C22H30O6 — CID 44562126

IUPAC[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(OC)cc2)OC1=O)CC
InChIInChI=1S/C22H30O6/c1-4-6-7-16(5-2)12-18-13-22(14-23,28-21(18)25)15-27-20(24)17-8-10-19(26-3)11-9-17/h8-12,16,23H,4-7,13-15H2,1-3H3/b18-12-
InChIKeyDDSDOIFWCWCGPF-PDGQHHTCSA-N
MW390.48 g/mol
LogP3.67
Rot. Bonds10

About [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 44562126) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID44562126
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(OC)cc2)OC1=O)CC
InChIInChI=1S/C22H30O6/c1-4-6-7-16(5-2)12-18-13-22(14-23,28-21(18)25)15-27-20(24)17-8-10-19(26-3)11-9-17/h8-12,16,23H,4-7,13-15H2,1-3H3/b18-12-
InChIKeyDDSDOIFWCWCGPF-PDGQHHTCSA-N
XLogP3.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate 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)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (CID 44562126) is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(OC)cc2)OC1=O)CC.
What is the InChIKey of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is DDSDOIFWCWCGPF-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H30O6/c1-4-6-7-16(5-2)12-18-13-22(14-23,28-21(18)25)15-27-20(24)17-8-10-19(26-3)11-9-17/h8-12,16,23H,4-7,13-15H2,1-3H3/b18-12-.
What are the key properties of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 390.48 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 44562126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).