2,2-dimethyl-3,5-dioxohexanoic acid

C8H12O4 — CID 57142628

IUPAC2,2-dimethyl-3,5-dioxohexanoic acid
SMILESCC(=O)CC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(9)4-6(10)8(2,3)7(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyQBZCDBWKKQPISS-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds4

About 2,2-dimethyl-3,5-dioxohexanoic acid

2,2-dimethyl-3,5-dioxohexanoic acid (PubChem CID 57142628) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2-dimethyl-3,5-dioxohexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3,5-dioxohexanoic acid
PubChem CID57142628
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,2-dimethyl-3,5-dioxohexanoic acid
SMILESCC(=O)CC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(9)4-6(10)8(2,3)7(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyQBZCDBWKKQPISS-UHFFFAOYSA-N
XLogP0.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,5-dioxohexanoic acid?
The IUPAC name of 2,2-dimethyl-3,5-dioxohexanoic acid (CID 57142628) is 2,2-dimethyl-3,5-dioxohexanoic acid.
What is the SMILES notation for 2,2-dimethyl-3,5-dioxohexanoic acid?
The canonical SMILES for 2,2-dimethyl-3,5-dioxohexanoic acid is CC(=O)CC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3,5-dioxohexanoic acid?
The InChIKey is QBZCDBWKKQPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)4-6(10)8(2,3)7(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3,5-dioxohexanoic acid?
2,2-dimethyl-3,5-dioxohexanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,5-dioxohexanoic acid is sourced from PubChem (CID 57142628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).