2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid

C29H54O4 — CID 69475230

IUPAC2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25(21-6-4-2)33-29(32)27-24-20-19-23-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31)
InChIKeyIJPZQUFKXACNQX-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.85
Rot. Bonds21

About 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid

2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 69475230) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID69475230
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25(21-6-4-2)33-29(32)27-24-20-19-23-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31)
InChIKeyIJPZQUFKXACNQX-UHFFFAOYSA-N
XLogP8.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-henicosan-5-yloxycarbonylcyclohexane-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

2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-(3-methylundecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69477008
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945

Frequently Asked Questions

What is the IUPAC name of 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid (CID 69475230) is 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is IJPZQUFKXACNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25(21-6-4-2)33-29(32)27-24-20-19-23-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31).
What are the key properties of 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 466.75 g/mol, XLogP of 8.85, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69475230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).