4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid

C13H24O2 — CID 66821857

IUPAC4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(CC)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24O2/c1-4-13(3,5-2)11-8-6-10(7-9-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyXAZCEJWGWYEVNY-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.70
Rot. Bonds4

About 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid

4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 66821857) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid
PubChem CID66821857
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(CC)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24O2/c1-4-13(3,5-2)11-8-6-10(7-9-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyXAZCEJWGWYEVNY-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid (CID 66821857) is 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid is CCC(C)(CC)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XAZCEJWGWYEVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-13(3,5-2)11-8-6-10(7-9-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid?
4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 212.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66821857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).