2,2-dimethyl-3-oxopentanedioic acid

C7H10O5 — CID 19736971

IUPAC2,2-dimethyl-3-oxopentanedioic acid
SMILESCC(C)(C(=O)O)C(=O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-7(2,6(11)12)4(8)3-5(9)10/h3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVBNDAOUVJKSNPX-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.14
Rot. Bonds4

About 2,2-dimethyl-3-oxopentanedioic acid

2,2-dimethyl-3-oxopentanedioic acid (PubChem CID 19736971) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxopentanedioic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxopentanedioic acid
PubChem CID19736971
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2,2-dimethyl-3-oxopentanedioic acid
SMILESCC(C)(C(=O)O)C(=O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-7(2,6(11)12)4(8)3-5(9)10/h3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVBNDAOUVJKSNPX-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258
hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199
3-oxo-4,4-bis(sulfanyl)pentanoic acid
CID 150880195
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
CID 91191059
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
4,4-dimethyl-3-oxopentanoic acid;nitrous acid
CID 174583020
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
2,2-ditert-butylpropanedioic acid;propanedioic acid
CID 160545012
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
CID 88808767

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxopentanedioic acid?
The IUPAC name of 2,2-dimethyl-3-oxopentanedioic acid (CID 19736971) is 2,2-dimethyl-3-oxopentanedioic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxopentanedioic acid?
The canonical SMILES for 2,2-dimethyl-3-oxopentanedioic acid is CC(C)(C(=O)O)C(=O)CC(=O)O.
What is the InChIKey of 2,2-dimethyl-3-oxopentanedioic acid?
The InChIKey is VBNDAOUVJKSNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-7(2,6(11)12)4(8)3-5(9)10/h3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,2-dimethyl-3-oxopentanedioic acid?
2,2-dimethyl-3-oxopentanedioic acid has a molecular weight of 174.15 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxopentanedioic acid is sourced from PubChem (CID 19736971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).