2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate

C20H26O4 — CID 91710007

IUPAC2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-2-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-8-11-16-9-4-3-5-10-16/h3-7,9-10,17-18H,2,8,11-15H2,1H3
InChIKeyAMPYILGTSIGMAA-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.70
Rot. Bonds8

About 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91710007) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91710007
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-2-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-8-11-16-9-4-3-5-10-16/h3-7,9-10,17-18H,2,8,11-15H2,1H3
InChIKeyAMPYILGTSIGMAA-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate 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 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate (CID 91710007) is 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate is CCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is AMPYILGTSIGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-2-14-23-19(21)17-12-6-7-13-18(17)20(22)24-15-8-11-16-9-4-3-5-10-16/h3-7,9-10,17-18H,2,8,11-15H2,1H3.
What are the key properties of 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-phenylpropyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).