2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid

C16H28O2 — CID 81021047

IUPAC2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CC2CCCCC2)C1
InChIInChI=1S/C16H28O2/c1-2-12-8-9-15(16(17)18)14(10-12)11-13-6-4-3-5-7-13/h12-15H,2-11H2,1H3,(H,17,18)
InChIKeyDODBLQCKDJRIGI-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.48
Rot. Bonds4

About 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid

2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 81021047) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID81021047
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CC2CCCCC2)C1
InChIInChI=1S/C16H28O2/c1-2-12-8-9-15(16(17)18)14(10-12)11-13-6-4-3-5-7-13/h12-15H,2-11H2,1H3,(H,17,18)
InChIKeyDODBLQCKDJRIGI-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid (CID 81021047) is 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(CC2CCCCC2)C1.
What is the InChIKey of 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is DODBLQCKDJRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-12-8-9-15(16(17)18)14(10-12)11-13-6-4-3-5-7-13/h12-15H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).