2-(2,4,6-trimethylcyclohexyl)propanoic acid

C12H22O2 — CID 54402316

IUPAC2-(2,4,6-trimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)C(C(C)C(=O)O)C(C)C1
InChIInChI=1S/C12H22O2/c1-7-5-8(2)11(9(3)6-7)10(4)12(13)14/h7-11H,5-6H2,1-4H3,(H,13,14)
InChIKeyVOHJQCJDAOGOKV-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.03
Rot. Bonds2

About 2-(2,4,6-trimethylcyclohexyl)propanoic acid

2-(2,4,6-trimethylcyclohexyl)propanoic acid (PubChem CID 54402316) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(2,4,6-trimethylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-(2,4,6-trimethylcyclohexyl)propanoic acid
PubChem CID54402316
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(2,4,6-trimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)C(C(C)C(=O)O)C(C)C1
InChIInChI=1S/C12H22O2/c1-7-5-8(2)11(9(3)6-7)10(4)12(13)14/h7-11H,5-6H2,1-4H3,(H,13,14)
InChIKeyVOHJQCJDAOGOKV-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874
(2S)-2-amino-2-(2-methylcyclopropyl)acetic acid
CID 58242042
2-butan-2-yl-1,3,5-trimethylcyclohexane
CID 90972647
(1R,2R,5S)-2-[(1S)-1-carboxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 131215292
2-(3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
CID 76809360
2-amino-3-methylbutanoic acid;methylcyclopropane
CID 66778248
2-[1-(2,6-dimethylcyclohexyl)azetidin-3-yl]propanoic acid
CID 116684450
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
2-amino-2-hydroxyacetic acid;methylcyclopropane
CID 67301072
(2S)-2-[(2-methylcyclopropyl)amino]propanoic acid
CID 146679870

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylcyclohexyl)propanoic acid?
The IUPAC name of 2-(2,4,6-trimethylcyclohexyl)propanoic acid (CID 54402316) is 2-(2,4,6-trimethylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-(2,4,6-trimethylcyclohexyl)propanoic acid?
The canonical SMILES for 2-(2,4,6-trimethylcyclohexyl)propanoic acid is CC1CC(C)C(C(C)C(=O)O)C(C)C1.
What is the InChIKey of 2-(2,4,6-trimethylcyclohexyl)propanoic acid?
The InChIKey is VOHJQCJDAOGOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-5-8(2)11(9(3)6-7)10(4)12(13)14/h7-11H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-(2,4,6-trimethylcyclohexyl)propanoic acid?
2-(2,4,6-trimethylcyclohexyl)propanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylcyclohexyl)propanoic acid is sourced from PubChem (CID 54402316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).