(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid

C9H16O4 — CID 97161827

IUPAC(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
SMILESCC(C)(C)C(=O)C[C@@](C)(O)C(=O)O
InChIInChI=1S/C9H16O4/c1-8(2,3)6(10)5-9(4,13)7(11)12/h13H,5H2,1-4H3,(H,11,12)/t9-/m1/s1
InChIKeyJCMDTGYHTOFGOR-SECBINFHSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds3

About (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid

(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid (PubChem CID 97161827) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
PubChem CID97161827
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
SMILESCC(C)(C)C(=O)C[C@@](C)(O)C(=O)O
InChIInChI=1S/C9H16O4/c1-8(2,3)6(10)5-9(4,13)7(11)12/h13H,5H2,1-4H3,(H,11,12)/t9-/m1/s1
InChIKeyJCMDTGYHTOFGOR-SECBINFHSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid
CID 45479582
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123
2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
CID 134868896
2,2-dimethylpropanoic acid
CID 87781698
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
(2S)-3-(dimethylamino)-2-hydroxy-2-methylpropanoic acid
CID 55302369
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
(4E,8E,12E,16E,20E)-2-hydroxy-2,4,8,12,17,21,25-heptamethylhexacosa-4,8,12,16,20,24-hexaenoic acid
CID 176897325
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid?
The IUPAC name of (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid (CID 97161827) is (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid?
The canonical SMILES for (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid is CC(C)(C)C(=O)C[C@@](C)(O)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid?
The InChIKey is JCMDTGYHTOFGOR-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2,3)6(10)5-9(4,13)7(11)12/h13H,5H2,1-4H3,(H,11,12)/t9-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid?
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid is sourced from PubChem (CID 97161827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).