4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid

C27H50O4 — CID 141262545

IUPAC4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H50O4/c1-4-5-6-9-13-16-25(17-14-11-8-7-10-12-15-22(2)3)31-27(30)24-20-18-23(19-21-24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29)
InChIKeySTSSBDKSLZBIFV-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.93
Rot. Bonds18

About 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid

4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262545) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262545
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H50O4/c1-4-5-6-9-13-16-25(17-14-11-8-7-10-12-15-22(2)3)31-27(30)24-20-18-23(19-21-24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29)
InChIKeySTSSBDKSLZBIFV-UHFFFAOYSA-N
XLogP7.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.93
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

4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953

Frequently Asked Questions

What is the IUPAC name of 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262545) is 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is STSSBDKSLZBIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-4-5-6-9-13-16-25(17-14-11-8-7-10-12-15-22(2)3)31-27(30)24-20-18-23(19-21-24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29).
What are the key properties of 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid?
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 438.69 g/mol, XLogP of 7.93, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).