2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid

C24H44O4 — CID 69474356

IUPAC2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)28-24(27)22-19-15-14-18-21(22)23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26)
InChIKeyRRCTTWYWYATGFD-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.90
Rot. Bonds16

About 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid

2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 69474356) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID69474356
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)28-24(27)22-19-15-14-18-21(22)23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26)
InChIKeyRRCTTWYWYATGFD-UHFFFAOYSA-N
XLogP6.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.90
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-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
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-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
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-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid (CID 69474356) is 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(CCC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is RRCTTWYWYATGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)28-24(27)22-19-15-14-18-21(22)23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26).
What are the key properties of 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid?
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 396.61 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69474356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).