formyl 3,3-dimethyl-2-oxobutanoate

C7H10O4 — CID 54287914

IUPACformyl 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OC=O
InChIInChI=1S/C7H10O4/c1-7(2,3)5(9)6(10)11-4-8/h4H,1-3H3
InChIKeyVZPZRBYWHOZMTP-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.30
Rot. Bonds2

About formyl 3,3-dimethyl-2-oxobutanoate

formyl 3,3-dimethyl-2-oxobutanoate (PubChem CID 54287914) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is formyl 3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Nameformyl 3,3-dimethyl-2-oxobutanoate
PubChem CID54287914
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameformyl 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OC=O
InChIInChI=1S/C7H10O4/c1-7(2,3)5(9)6(10)11-4-8/h4H,1-3H3
InChIKeyVZPZRBYWHOZMTP-UHFFFAOYSA-N
XLogP0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze formyl 3,3-dimethyl-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formyl 3,3-dimethyl-2-oxobutanoate?
The IUPAC name of formyl 3,3-dimethyl-2-oxobutanoate (CID 54287914) is formyl 3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for formyl 3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for formyl 3,3-dimethyl-2-oxobutanoate is CC(C)(C)C(=O)C(=O)OC=O.
What is the InChIKey of formyl 3,3-dimethyl-2-oxobutanoate?
The InChIKey is VZPZRBYWHOZMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-7(2,3)5(9)6(10)11-4-8/h4H,1-3H3.
What are the key properties of formyl 3,3-dimethyl-2-oxobutanoate?
formyl 3,3-dimethyl-2-oxobutanoate has a molecular weight of 158.15 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 54287914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).