2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid

C12H22O3 — CID 79852603

IUPAC2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CCCCC1(C)C
InChIInChI=1S/C12H22O3/c1-4-9(10(13)14)12(15)8-6-5-7-11(12,2)3/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyXKFDOYNZULYGLV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.43
Rot. Bonds3

About 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid

2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid (PubChem CID 79852603) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid
PubChem CID79852603
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CCCCC1(C)C
InChIInChI=1S/C12H22O3/c1-4-9(10(13)14)12(15)8-6-5-7-11(12,2)3/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyXKFDOYNZULYGLV-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-hydroxyspiro[3.4]octan-3-yl)butanoic acid
CID 164658846
2-(1-hydroxy-2,2-dimethylcyclopentyl)propanoic acid
CID 79863080
2-(1,2,2-trimethylcyclopentyl)pentanoic acid
CID 139578285
1-(difluoromethyl)-2,2-dimethylcyclohexan-1-ol
CID 80604395
2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate
CID 3084405
2-[(3R)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]butanoic acid
CID 67355372
2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid
CID 65076966
methyl 2-(4-hydroxypiperidin-4-yl)butanoate
CID 62395277
2-(1-hydroxy-3-methylcyclopentyl)butanoic acid
CID 64515511
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
CID 116987055
1-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79853126
2-(3-ethyl-1-hydroxycyclopentyl)butanoic acid
CID 64515512

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid?
The IUPAC name of 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid (CID 79852603) is 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid?
The canonical SMILES for 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid is CCC(C(=O)O)C1(O)CCCCC1(C)C.
What is the InChIKey of 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid?
The InChIKey is XKFDOYNZULYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-9(10(13)14)12(15)8-6-5-7-11(12,2)3/h9,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid?
2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,2-dimethylcyclohexyl)butanoic acid is sourced from PubChem (CID 79852603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).