3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid

C26H48O4 — CID 141262359

IUPAC3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC
InChIInChI=1S/C26H48O4/c1-5-9-11-14-20(13-7-3)18-24(21(8-4)15-10-6-2)30-26(29)23-17-12-16-22(19-23)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28)
InChIKeyIQSLFFTZRAXYJB-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.39
Rot. Bonds16

About 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid

3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262359) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262359
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC
InChIInChI=1S/C26H48O4/c1-5-9-11-14-20(13-7-3)18-24(21(8-4)15-10-6-2)30-26(29)23-17-12-16-22(19-23)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28)
InChIKeyIQSLFFTZRAXYJB-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

3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
CID 174485104

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262359) is 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCC(CCC)CC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC.
What is the InChIKey of 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is IQSLFFTZRAXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-9-11-14-20(13-7-3)18-24(21(8-4)15-10-6-2)30-26(29)23-17-12-16-22(19-23)25(27)28/h20-24H,5-19H2,1-4H3,(H,27,28).
What are the key properties of 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-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 3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).