3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

C29H54O4 — CID 141262303

IUPAC3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC
InChIInChI=1S/C29H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-27(24(6-3)19-8-5-2)33-29(32)26-21-18-20-25(23-26)28(30)31/h24-27H,4-23H2,1-3H3,(H,30,31)
InChIKeyATBQNLXFTXOKID-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.71
Rot. Bonds20

About 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262303) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262303
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC
InChIInChI=1S/C29H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-27(24(6-3)19-8-5-2)33-29(32)26-21-18-20-25(23-26)28(30)31/h24-27H,4-23H2,1-3H3,(H,30,31)
InChIKeyATBQNLXFTXOKID-UHFFFAOYSA-N
XLogP8.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.71
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262303) is 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CC)CCCC.
What is the InChIKey of 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is ATBQNLXFTXOKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-22-27(24(6-3)19-8-5-2)33-29(32)26-21-18-20-25(23-26)28(30)31/h24-27H,4-23H2,1-3H3,(H,30,31).
What are the key properties of 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 466.75 g/mol, XLogP of 8.71, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).