2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid

C30H56O4 — CID 141262323

IUPAC2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-21-26(22-17-14-11-10-12-15-20-25(2)3)34-30(33)28-24-19-18-23-27(28)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32)
InChIKeyPDRRTFQFHKDDEW-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.10
Rot. Bonds21

About 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262323) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262323
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-21-26(22-17-14-11-10-12-15-20-25(2)3)34-30(33)28-24-19-18-23-27(28)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32)
InChIKeyPDRRTFQFHKDDEW-UHFFFAOYSA-N
XLogP9.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylhenicosan-11-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

2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-(3-methylundecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69477008

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262323) is 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is PDRRTFQFHKDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-21-26(22-17-14-11-10-12-15-20-25(2)3)34-30(33)28-24-19-18-23-27(28)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32).
What are the key properties of 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 480.77 g/mol, XLogP of 9.10, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).