4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate

C22H32O4 — CID 22320911

IUPAC4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C22H32O4/c23-21(14-13-19-9-3-1-4-10-19)24-16-8-7-15-22(25-17-18-26-22)20-11-5-2-6-12-20/h2,5-6,11-12,19H,1,3-4,7-10,13-18H2
InChIKeyZUOAULNHNIQZMK-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.96
Rot. Bonds9

About 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate

4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate (PubChem CID 22320911) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate
PubChem CID22320911
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C22H32O4/c23-21(14-13-19-9-3-1-4-10-19)24-16-8-7-15-22(25-17-18-26-22)20-11-5-2-6-12-20/h2,5-6,11-12,19H,1,3-4,7-10,13-18H2
InChIKeyZUOAULNHNIQZMK-UHFFFAOYSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate 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 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate?
The IUPAC name of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate (CID 22320911) is 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate.
What is the SMILES notation for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate?
The canonical SMILES for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCCCCC1(c2ccccc2)OCCO1.
What is the InChIKey of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate?
The InChIKey is ZUOAULNHNIQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c23-21(14-13-19-9-3-1-4-10-19)24-16-8-7-15-22(25-17-18-26-22)20-11-5-2-6-12-20/h2,5-6,11-12,19H,1,3-4,7-10,13-18H2.
What are the key properties of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate?
4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate has a molecular weight of 360.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl 3-cyclohexylpropanoate is sourced from PubChem (CID 22320911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).