2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid

C32H60O4 — CID 141262743

IUPAC2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C32H60O4/c1-4-5-6-7-8-9-12-15-18-23-28(24-19-16-13-10-11-14-17-22-27(2)3)36-32(35)30-26-21-20-25-29(30)31(33)34/h27-30H,4-26H2,1-3H3,(H,33,34)
InChIKeyVWYNFVMYTFZEPZ-UHFFFAOYSA-N
MW508.83 g/mol
LogP9.88
Rot. Bonds23

About 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262743) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262743
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C32H60O4/c1-4-5-6-7-8-9-12-15-18-23-28(24-19-16-13-10-11-14-17-22-27(2)3)36-32(35)30-26-21-20-25-29(30)31(33)34/h27-30H,4-26H2,1-3H3,(H,33,34)
InChIKeyVWYNFVMYTFZEPZ-UHFFFAOYSA-N
XLogP9.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
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-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262743) is 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCC(CCCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is VWYNFVMYTFZEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-4-5-6-7-8-9-12-15-18-23-28(24-19-16-13-10-11-14-17-22-27(2)3)36-32(35)30-26-21-20-25-29(30)31(33)34/h27-30H,4-26H2,1-3H3,(H,33,34).
What are the key properties of 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 508.83 g/mol, XLogP of 9.88, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).