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

C25H44O6 — CID 23443987

IUPAC2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCC
InChIInChI=1S/C25H44O6/c1-3-5-7-9-11-13-18-30-24(28)21-17-15-16-20(23(26)27)22(21)25(29)31-19-14-12-10-8-6-4-2/h20-22H,3-19H2,1-2H3,(H,26,27)
InChIKeyXZENZINXJUZBHW-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.91
Rot. Bonds17

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

2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443987) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443987
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCC
InChIInChI=1S/C25H44O6/c1-3-5-7-9-11-13-18-30-24(28)21-17-15-16-20(23(26)27)22(21)25(29)31-19-14-12-10-8-6-4-2/h20-22H,3-19H2,1-2H3,(H,26,27)
InChIKeyXZENZINXJUZBHW-UHFFFAOYSA-N
XLogP5.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.91
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(octoxycarbonyl)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(octoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443987) is 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCCCCCC.
What is the InChIKey of 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is XZENZINXJUZBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-3-5-7-9-11-13-18-30-24(28)21-17-15-16-20(23(26)27)22(21)25(29)31-19-14-12-10-8-6-4-2/h20-22H,3-19H2,1-2H3,(H,26,27).
What are the key properties of 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 440.62 g/mol, XLogP of 5.91, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).