4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

C20H34O4 — CID 141262482

IUPAC4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1(OC(=O)C2CCC(C(=O)O)CC2)CCCCC1
InChIInChI=1S/C20H34O4/c1-2-3-4-6-13-20(14-7-5-8-15-20)24-19(23)17-11-9-16(10-12-17)18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyDFOGCMCWPWMARO-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.09
Rot. Bonds8

About 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262482) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262482
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCC1(OC(=O)C2CCC(C(=O)O)CC2)CCCCC1
InChIInChI=1S/C20H34O4/c1-2-3-4-6-13-20(14-7-5-8-15-20)24-19(23)17-11-9-16(10-12-17)18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyDFOGCMCWPWMARO-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.09
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 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262482) is 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCCC1(OC(=O)C2CCC(C(=O)O)CC2)CCCCC1.
What is the InChIKey of 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is DFOGCMCWPWMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-6-13-20(14-7-5-8-15-20)24-19(23)17-11-9-16(10-12-17)18(21)22/h16-17H,2-15H2,1H3,(H,21,22).
What are the key properties of 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 338.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).