2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid

C16H30O4 — CID 91274139

IUPAC2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid
SMILESCC(C(=O)O)C1CCCCC1.C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O2.C7H14O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-5(6(8)9)7(2,3)4/h7-8H,2-6H2,1H3,(H,10,11);5H,1-4H3,(H,8,9)/t;5-/m.1/s1
InChIKeyCRZRFNMFFHUAMT-QDXATWJZSA-N
MW286.41 g/mol
LogP4.04
Rot. Bonds3

About 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid

2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid (PubChem CID 91274139) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid.

Molecular Properties

Compound Name2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid
PubChem CID91274139
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid
SMILESCC(C(=O)O)C1CCCCC1.C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O2.C7H14O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-5(6(8)9)7(2,3)4/h7-8H,2-6H2,1H3,(H,10,11);5H,1-4H3,(H,8,9)/t;5-/m.1/s1
InChIKeyCRZRFNMFFHUAMT-QDXATWJZSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-2,3-dimethylbutanoic acid
CID 83699558
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
3-cyclohexyl-2-oxobutanoic acid
CID 13391916
2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
CID 67547723
2-cyclohexylpropanoyl chloride
CID 3016042
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
1-cyclopentylethylphosphonic acid;2-cyclopentylpropanoic acid;propane;propan-2-ylcyclopentane
CID 157364534
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
tert-butyl 2-cyclopentylpropanoate
CID 142496420
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid?
The IUPAC name of 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid (CID 91274139) is 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid.
What is the SMILES notation for 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid?
The canonical SMILES for 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid is CC(C(=O)O)C1CCCCC1.C[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid?
The InChIKey is CRZRFNMFFHUAMT-QDXATWJZSA-N. The full InChI is InChI=1S/C9H16O2.C7H14O2/c1-7(9(10)11)8-5-3-2-4-6-8;1-5(6(8)9)7(2,3)4/h7-8H,2-6H2,1H3,(H,10,11);5H,1-4H3,(H,8,9)/t;5-/m.1/s1.
What are the key properties of 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid?
2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid is sourced from PubChem (CID 91274139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).