4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid

C12H22O2 — CID 13150786

IUPAC4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyMPFGWBCHXRBJCP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds3

About 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid

4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 13150786) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
PubChem CID13150786
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyMPFGWBCHXRBJCP-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-Methylnonanoic acid
CID 62003
8-Methyldecanoic acid
CID 21813
Neodecanoic acid
CID 62817
Cyclohexanepropanoic acid
CID 69702
4-Methyldecanoic acid
CID 459849
2-Butyloctanoic acid
CID 33970
Cyclohexanebutanoic acid
CID 75200
Heptanoic acid, 2-ethyl-
CID 18648
4-Pentylcyclohexanecarboxylic Acid
CID 98882

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid (CID 13150786) is 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid is CCC(C)(C)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MPFGWBCHXRBJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid?
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 13150786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).