1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid

C16H28O2 — CID 79425098

IUPAC1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C2(C(=O)O)CCC(C)CC2)C1
InChIInChI=1S/C16H28O2/c1-3-13-5-4-6-14(11-13)16(15(17)18)9-7-12(2)8-10-16/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyAIJKNPSQDZDZRS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.48
Rot. Bonds3

About 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid

1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79425098) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID79425098
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C2(C(=O)O)CCC(C)CC2)C1
InChIInChI=1S/C16H28O2/c1-3-13-5-4-6-14(11-13)16(15(17)18)9-7-12(2)8-10-16/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyAIJKNPSQDZDZRS-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid (CID 79425098) is 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid is CCC1CCCC(C2(C(=O)O)CCC(C)CC2)C1.
What is the InChIKey of 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is AIJKNPSQDZDZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-13-5-4-6-14(11-13)16(15(17)18)9-7-12(2)8-10-16/h12-14H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid?
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).