(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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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).