3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

C23H42O4 — CID 141262558

IUPAC3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O4/c1-18(2)13-10-8-6-4-5-7-9-11-14-19(3)27-23(26)21-16-12-15-20(17-21)22(24)25/h18-21H,4-17H2,1-3H3,(H,24,25)
InChIKeyKUXDKONBDZZIMU-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.37
Rot. Bonds14

About 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262558) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262558
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O4/c1-18(2)13-10-8-6-4-5-7-9-11-14-19(3)27-23(26)21-16-12-15-20(17-21)22(24)25/h18-21H,4-17H2,1-3H3,(H,24,25)
InChIKeyKUXDKONBDZZIMU-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(13-methyltetradecan-2-yloxycarbonyl)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

Related Compounds

3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661

Frequently Asked Questions

What is the IUPAC name of 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262558) is 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KUXDKONBDZZIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-18(2)13-10-8-6-4-5-7-9-11-14-19(3)27-23(26)21-16-12-15-20(17-21)22(24)25/h18-21H,4-17H2,1-3H3,(H,24,25).
What are the key properties of 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 382.59 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).