3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid

C25H46O4 — CID 141262887

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

About 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262887) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262887
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-17-23(18-20(2)3)29-25(28)22-16-14-15-21(19-22)24(26)27/h20-23H,4-19H2,1-3H3,(H,26,27)
InChIKeyJHOITDCTZIPPNX-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-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
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-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262887) is 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(CC(C)C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is JHOITDCTZIPPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-17-23(18-20(2)3)29-25(28)22-16-14-15-21(19-22)24(26)27/h20-23H,4-19H2,1-3H3,(H,26,27).
What are the key properties of 3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-methylhexadecan-4-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-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).