[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate

C20H26O5 — CID 44562011

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIInChI=1S/C20H26O5/c1-2-3-4-5-7-12-17-13-20(14-21,25-19(17)23)15-24-18(22)16-10-8-6-9-11-16/h6,8-12,21H,2-5,7,13-15H2,1H3/b17-12-
InChIKeyKUDKUPBDUSGHCZ-ATVHPVEESA-N
MW346.42 g/mol
LogP3.42
Rot. Bonds9

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 44562011) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID44562011
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIInChI=1S/C20H26O5/c1-2-3-4-5-7-12-17-13-20(14-21,25-19(17)23)15-24-18(22)16-10-8-6-9-11-16/h6,8-12,21H,2-5,7,13-15H2,1H3/b17-12-
InChIKeyKUDKUPBDUSGHCZ-ATVHPVEESA-N
XLogP3.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.42
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)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate 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-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (CID 44562011) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is CCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is KUDKUPBDUSGHCZ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H26O5/c1-2-3-4-5-7-12-17-13-20(14-21,25-19(17)23)15-24-18(22)16-10-8-6-9-11-16/h6,8-12,21H,2-5,7,13-15H2,1H3/b17-12-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 346.42 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 44562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).