2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

C24H44O4 — CID 69471571

IUPAC2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-18-22(19(2)3)28-24(27)21-17-15-14-16-20(21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26)
InChIKeyAIOATZXMUAIXTO-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.76
Rot. Bonds15

About 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 69471571) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID69471571
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-18-22(19(2)3)28-24(27)21-17-15-14-16-20(21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26)
InChIKeyAIOATZXMUAIXTO-UHFFFAOYSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.76
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-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262913
2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262934
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-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 69471571) is 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is AIOATZXMUAIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-18-22(19(2)3)28-24(27)21-17-15-14-16-20(21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26).
What are the key properties of 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 396.61 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).