4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid

C13H24O2 — CID 107889004

IUPAC4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H24O2/c1-4-5-11(3)13(12(14)15)8-6-10(2)7-9-13/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyIMQPLRAUCCKVSD-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.70
Rot. Bonds4

About 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid

4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 107889004) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
PubChem CID107889004
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H24O2/c1-4-5-11(3)13(12(14)15)8-6-10(2)7-9-13/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyIMQPLRAUCCKVSD-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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Related Compounds

1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
CID 79424984
4-methyl-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 79425643
4-hydroxy-1-(1-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid
CID 130531637
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
CID 56985098
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-[(2-aminopentanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442596
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
CID 116749467
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 61343481
1,2,2,3-tetramethyl-1-pentan-2-ylcyclopentane
CID 123500106
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid (CID 107889004) is 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid is CCCC(C)C1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is IMQPLRAUCCKVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-11(3)13(12(14)15)8-6-10(2)7-9-13/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid?
4-methyl-1-pentan-2-ylcyclohexane-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-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107889004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).