2,2,3-trimethyl-4-oxohexanoic acid

C9H16O3 — CID 88507803

IUPAC2,2,3-trimethyl-4-oxohexanoic acid
SMILESCCC(=O)C(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)8(11)12/h6H,5H2,1-4H3,(H,11,12)
InChIKeyJOJMQWNMFUDVRI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds4

About 2,2,3-trimethyl-4-oxohexanoic acid

2,2,3-trimethyl-4-oxohexanoic acid (PubChem CID 88507803) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-oxohexanoic acid
PubChem CID88507803
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2,3-trimethyl-4-oxohexanoic acid
SMILESCCC(=O)C(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)8(11)12/h6H,5H2,1-4H3,(H,11,12)
InChIKeyJOJMQWNMFUDVRI-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2,2,3-trimethyl-4-oxobutanoic acid
CID 91540382
carbonic acid;2-hydroxypentan-3-one
CID 174710122
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
3-hydroxy-2,2,4-trimethylhexanoic acid
CID 62397285
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate
CID 134988033
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720
3-ethyl-2,2-dimethyl-4-oxopentanoic acid
CID 174469035

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-oxohexanoic acid?
The IUPAC name of 2,2,3-trimethyl-4-oxohexanoic acid (CID 88507803) is 2,2,3-trimethyl-4-oxohexanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-oxohexanoic acid?
The canonical SMILES for 2,2,3-trimethyl-4-oxohexanoic acid is CCC(=O)C(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-4-oxohexanoic acid?
The InChIKey is JOJMQWNMFUDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)8(11)12/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of 2,2,3-trimethyl-4-oxohexanoic acid?
2,2,3-trimethyl-4-oxohexanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-oxohexanoic acid is sourced from PubChem (CID 88507803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).