2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid

C31H56O6 — CID 23444023

IUPAC2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C31H56O6/c1-3-5-7-9-11-13-15-17-19-24-36-30(34)27-23-21-22-26(29(32)33)28(27)31(35)37-25-20-18-16-14-12-10-8-6-4-2/h26-28H,3-25H2,1-2H3,(H,32,33)
InChIKeyCNZJCFNRKDTVOE-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.25
Rot. Bonds23

About 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid

2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23444023) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23444023
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C31H56O6/c1-3-5-7-9-11-13-15-17-19-24-36-30(34)27-23-21-22-26(29(32)33)28(27)31(35)37-25-20-18-16-14-12-10-8-6-4-2/h26-28H,3-25H2,1-2H3,(H,32,33)
InChIKeyCNZJCFNRKDTVOE-UHFFFAOYSA-N
XLogP8.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid 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 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23444023) is 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CNZJCFNRKDTVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-3-5-7-9-11-13-15-17-19-24-36-30(34)27-23-21-22-26(29(32)33)28(27)31(35)37-25-20-18-16-14-12-10-8-6-4-2/h26-28H,3-25H2,1-2H3,(H,32,33).
What are the key properties of 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 524.78 g/mol, XLogP of 8.25, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(undecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23444023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).