(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid

C9H14O4 — CID 100985136

IUPAC(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid
SMILESC[C@@]1([C@@H](O)C(=O)O)CCCCC1=O
InChIInChI=1S/C9H14O4/c1-9(7(11)8(12)13)5-3-2-4-6(9)10/h7,11H,2-5H2,1H3,(H,12,13)/t7-,9+/m0/s1
InChIKeySZGKPKNZGNJXPZ-IONNQARKSA-N
MW186.21 g/mol
LogP0.58
Rot. Bonds2

About (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid

(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid (PubChem CID 100985136) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid
PubChem CID100985136
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid
SMILESC[C@@]1([C@@H](O)C(=O)O)CCCCC1=O
InChIInChI=1S/C9H14O4/c1-9(7(11)8(12)13)5-3-2-4-6(9)10/h7,11H,2-5H2,1H3,(H,12,13)/t7-,9+/m0/s1
InChIKeySZGKPKNZGNJXPZ-IONNQARKSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxyethyl)-2-methylcyclohexan-1-one
CID 72760492
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 101389868
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129590
(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one
CID 101389872
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclopentan-1-one
CID 101389866
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
(2S)-2-methyl-2-[(1S)-2-nitroso-1-phenylethyl]cyclohexan-1-one
CID 163598073
(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one
CID 101389876
1-fluoro-2-oxocyclohexane-1-carboxylic acid
CID 19783079
2-hydroxy-2-(1-methoxycyclohexyl)acetic acid
CID 127019982

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid?
The IUPAC name of (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid (CID 100985136) is (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid?
The canonical SMILES for (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid is C[C@@]1([C@@H](O)C(=O)O)CCCCC1=O.
What is the InChIKey of (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid?
The InChIKey is SZGKPKNZGNJXPZ-IONNQARKSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(7(11)8(12)13)5-3-2-4-6(9)10/h7,11H,2-5H2,1H3,(H,12,13)/t7-,9+/m0/s1.
What are the key properties of (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid?
(2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid has a molecular weight of 186.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[(1S)-1-methyl-2-oxocyclohexyl]acetic acid is sourced from PubChem (CID 100985136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).