1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate

C29H38O4 — CID 91722359

IUPAC1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C29H38O4/c1-2-3-4-5-6-7-15-22-32-28(30)25-19-11-12-20-26(25)29(31)33-27-21-14-13-18-24(27)23-16-9-8-10-17-23/h8-10,13-14,16-18,21,25-26H,2-7,11-12,15,19-20,22H2,1H3
InChIKeyGVYZYXOTSDAQGP-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.36
Rot. Bonds12

About 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate

1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91722359) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91722359
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C29H38O4/c1-2-3-4-5-6-7-15-22-32-28(30)25-19-11-12-20-26(25)29(31)33-27-21-14-13-18-24(27)23-16-9-8-10-17-23/h8-10,13-14,16-18,21,25-26H,2-7,11-12,15,19-20,22H2,1H3
InChIKeyGVYZYXOTSDAQGP-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-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 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate (CID 91722359) is 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is GVYZYXOTSDAQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-2-3-4-5-6-7-15-22-32-28(30)25-19-11-12-20-26(25)29(31)33-27-21-14-13-18-24(27)23-16-9-8-10-17-23/h8-10,13-14,16-18,21,25-26H,2-7,11-12,15,19-20,22H2,1H3.
What are the key properties of 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate?
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 450.62 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).