3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid

C9H16O4 — CID 91510716

IUPAC3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid
SMILESCCCC(C)(C)C(O)C(=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-9(2,3)7(11)6(10)8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyKEXCPUJAILUECT-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds5

About 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid

3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid (PubChem CID 91510716) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid
PubChem CID91510716
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid
SMILESCCCC(C)(C)C(O)C(=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-5-9(2,3)7(11)6(10)8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyKEXCPUJAILUECT-UHFFFAOYSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
3-hydroxy-2-oxohexanoic acid
CID 15110558
3,3-dimethylhexane-1,2-diol
CID 54538112
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
(3R)-3-butyl-2-oxopentanedioic acid
CID 165416420
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
2-(2,2-dimethylpropyl)-3,3-dimethylhexanamide
CID 143920647
4-hydroxy-2-methyl-2-propylhexanoic acid
CID 79425025
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
3-methyl-3-propylhexan-2-ol
CID 20501676
palladium;bis(2,3,4,4-tetramethylhept-2-enoic acid)
CID 165147382
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid?
The IUPAC name of 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid (CID 91510716) is 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid is CCCC(C)(C)C(O)C(=O)C(=O)O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid?
The InChIKey is KEXCPUJAILUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-9(2,3)7(11)6(10)8(12)13/h7,11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid?
3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid is sourced from PubChem (CID 91510716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).