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

C23H33NO5 — CID 25053335

IUPAC[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O)CC
InChIInChI=1S/C23H33NO5/c1-5-7-8-17(6-2)13-19-14-23(15-25,29-22(19)27)16-28-21(26)18-9-11-20(12-10-18)24(3)4/h9-13,17,25H,5-8,14-16H2,1-4H3/b19-13-
InChIKeyJMKDPOCHTLWPTO-UYRXBGFRSA-N
MW403.52 g/mol
LogP3.73
Rot. Bonds10

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

[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053335) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053335
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O)CC
InChIInChI=1S/C23H33NO5/c1-5-7-8-17(6-2)13-19-14-23(15-25,29-22(19)27)16-28-21(26)18-9-11-20(12-10-18)24(3)4/h9-13,17,25H,5-8,14-16H2,1-4H3/b19-13-
InChIKeyJMKDPOCHTLWPTO-UYRXBGFRSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.73
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-(dimethylamino)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-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053335) is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(N(C)C)cc2)OC1=O)CC.
What is the InChIKey of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is JMKDPOCHTLWPTO-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H33NO5/c1-5-7-8-17(6-2)13-19-14-23(15-25,29-22(19)27)16-28-21(26)18-9-11-20(12-10-18)24(3)4/h9-13,17,25H,5-8,14-16H2,1-4H3/b19-13-.
What are the key properties of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 403.52 g/mol, XLogP of 3.73, 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-(dimethylamino)benzoate is sourced from PubChem (CID 25053335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).