methyl 2-acetyl-3,3-dimethylbutanoate

C9H16O3 — CID 89476338

IUPACmethyl 2-acetyl-3,3-dimethylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6(10)7(8(11)12-5)9(2,3)4/h7H,1-5H3
InChIKeyZQZMCUQDKLZCBS-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds2

About methyl 2-acetyl-3,3-dimethylbutanoate

methyl 2-acetyl-3,3-dimethylbutanoate (PubChem CID 89476338) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-acetyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3,3-dimethylbutanoate
PubChem CID89476338
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-acetyl-3,3-dimethylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6(10)7(8(11)12-5)9(2,3)4/h7H,1-5H3
InChIKeyZQZMCUQDKLZCBS-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 methyl 2-acetyl-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-acetyl-3,3-dimethylbutanoate (CID 89476338) is methyl 2-acetyl-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-acetyl-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-acetyl-3,3-dimethylbutanoate is COC(=O)C(C(C)=O)C(C)(C)C.
What is the InChIKey of methyl 2-acetyl-3,3-dimethylbutanoate?
The InChIKey is ZQZMCUQDKLZCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(10)7(8(11)12-5)9(2,3)4/h7H,1-5H3.
What are the key properties of methyl 2-acetyl-3,3-dimethylbutanoate?
methyl 2-acetyl-3,3-dimethylbutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3,3-dimethylbutanoate is sourced from PubChem (CID 89476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).