2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

C26H48O4 — CID 141262945

IUPAC2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCC(CCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C26H48O4/c1-20(2)14-9-7-5-6-8-10-16-22(17-13-15-21(3)4)30-26(29)24-19-12-11-18-23(24)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28)
InChIKeyCPUOERUKEODJOJ-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.39
Rot. Bonds16

About 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262945) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262945
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCC(CCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C26H48O4/c1-20(2)14-9-7-5-6-8-10-16-22(17-13-15-21(3)4)30-26(29)24-19-12-11-18-23(24)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28)
InChIKeyCPUOERUKEODJOJ-UHFFFAOYSA-N
XLogP7.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.39
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-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262945) is 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCC(CCCC(C)C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CPUOERUKEODJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-20(2)14-9-7-5-6-8-10-16-22(17-13-15-21(3)4)30-26(29)24-19-12-11-18-23(24)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28).
What are the key properties of 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 424.67 g/mol, XLogP of 7.39, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).