3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

C25H46O4 — CID 141262687

IUPAC3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(CC(CCC)CCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-4-7-9-11-17-23(18-20(13-6-3)14-10-8-5-2)29-25(28)22-16-12-15-21(19-22)24(26)27/h20-23H,4-19H2,1-3H3,(H,26,27)
InChIKeyPFXHYTKWNHUMNJ-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.15
Rot. Bonds16

About 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262687) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262687
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(CC(CCC)CCCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-4-7-9-11-17-23(18-20(13-6-3)14-10-8-5-2)29-25(28)22-16-12-15-21(19-22)24(26)27/h20-23H,4-19H2,1-3H3,(H,26,27)
InChIKeyPFXHYTKWNHUMNJ-UHFFFAOYSA-N
XLogP7.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.15
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-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
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
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
cyclohexane-1,3-dicarboxylic acid;6-propylundecan-4-yl prop-2-enoate
CID 174485104
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836

Frequently Asked Questions

What is the IUPAC name of 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262687) is 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCC(CC(CCC)CCCCC)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is PFXHYTKWNHUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-7-9-11-17-23(18-20(13-6-3)14-10-8-5-2)29-25(28)22-16-12-15-21(19-22)24(26)27/h20-23H,4-19H2,1-3H3,(H,26,27).
What are the key properties of 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).