3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

C24H44O4 — CID 141262299

IUPAC3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(CCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C24H44O4/c1-4-7-9-13-19(12-6-3)17-22(16-10-8-5-2)28-24(27)21-15-11-14-20(18-21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26)
InChIKeyYHQFAKXKODVLGG-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.76
Rot. Bonds15

About 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262299) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262299
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(CCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C24H44O4/c1-4-7-9-13-19(12-6-3)17-22(16-10-8-5-2)28-24(27)21-15-11-14-20(18-21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26)
InChIKeyYHQFAKXKODVLGG-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

3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
cyclohexane-1,3-dicarboxylic acid;6-propylhexadecan-8-yl prop-2-enoate
CID 174485155
cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
CID 174485104
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836

Frequently Asked Questions

What is the IUPAC name of 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262299) is 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCC(CCC)CC(CCCCC)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is YHQFAKXKODVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-7-9-13-19(12-6-3)17-22(16-10-8-5-2)28-24(27)21-15-11-14-20(18-21)23(25)26/h19-22H,4-18H2,1-3H3,(H,25,26).
What are the key properties of 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(8-propyltridecan-6-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 3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).