3-oxobutanoyl 2,2-dimethylbutanoate

C10H16O4 — CID 151291040

IUPAC3-oxobutanoyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C10H16O4/c1-5-10(3,4)9(13)14-8(12)6-7(2)11/h5-6H2,1-4H3
InChIKeyOAKUEFGEZNWJJQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.47
Rot. Bonds4

About 3-oxobutanoyl 2,2-dimethylbutanoate

3-oxobutanoyl 2,2-dimethylbutanoate (PubChem CID 151291040) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-oxobutanoyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-oxobutanoyl 2,2-dimethylbutanoate
PubChem CID151291040
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-oxobutanoyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C10H16O4/c1-5-10(3,4)9(13)14-8(12)6-7(2)11/h5-6H2,1-4H3
InChIKeyOAKUEFGEZNWJJQ-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoyl 3-oxobutanoate
CID 18751461
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate
CID 144690947
2,2-dimethylbutaneperoxoate
CID 171460044
3-oxobutanoyl dodecanoate
CID 154312748
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl 2,2-dimethylbutanoate?
The IUPAC name of 3-oxobutanoyl 2,2-dimethylbutanoate (CID 151291040) is 3-oxobutanoyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-oxobutanoyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-oxobutanoyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(=O)CC(C)=O.
What is the InChIKey of 3-oxobutanoyl 2,2-dimethylbutanoate?
The InChIKey is OAKUEFGEZNWJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-10(3,4)9(13)14-8(12)6-7(2)11/h5-6H2,1-4H3.
What are the key properties of 3-oxobutanoyl 2,2-dimethylbutanoate?
3-oxobutanoyl 2,2-dimethylbutanoate has a molecular weight of 200.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl 2,2-dimethylbutanoate is sourced from PubChem (CID 151291040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).