2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

C27H50O4 — CID 141262913

IUPAC2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(CC)CCCC
InChIInChI=1S/C27H50O4/c1-4-7-9-10-11-12-13-14-15-21-25(22(6-3)18-8-5-2)31-27(30)24-20-17-16-19-23(24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29)
InChIKeyLNRVLOMAHIGNPP-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.93
Rot. Bonds18

About 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262913) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262913
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(CC)CCCC
InChIInChI=1S/C27H50O4/c1-4-7-9-10-11-12-13-14-15-21-25(22(6-3)18-8-5-2)31-27(30)24-20-17-16-19-23(24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29)
InChIKeyLNRVLOMAHIGNPP-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'}

Analyze 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262934
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262913) is 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(CC)CCCC.
What is the InChIKey of 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is LNRVLOMAHIGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-4-7-9-10-11-12-13-14-15-21-25(22(6-3)18-8-5-2)31-27(30)24-20-17-16-19-23(24)26(28)29/h22-25H,4-21H2,1-3H3,(H,28,29).
What are the key properties of 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(5-ethylheptadecan-6-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 2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).