methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate

C11H16O4 — CID 165483450

IUPACmethyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)C1CCC1)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(12)9(11(14)15-2)6-10(13)8-4-3-5-8/h8-9H,3-6H2,1-2H3
InChIKeyPOMCZJXCUALVNQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate

methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate (PubChem CID 165483450) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
PubChem CID165483450
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)C1CCC1)C(C)=O
InChIInChI=1S/C11H16O4/c1-7(12)9(11(14)15-2)6-10(13)8-4-3-5-8/h8-9H,3-6H2,1-2H3
InChIKeyPOMCZJXCUALVNQ-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.12
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

methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate
CID 165483331
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
CID 165483335
methyl 2-(cyclopentanecarbonyl)-5-cyclopropyl-4-oxopentanoate
CID 165483333
methyl 2-acetylpent-4-ynoate
CID 10725563
methyl 2-acetyl-4-methylideneheptanoate
CID 14194541
methyl 4,4-dimethyl-3-oxo-2-[2-oxo-2-(oxolan-3-yl)ethyl]pentanoate
CID 165483528
methyl 2-amino-4-(oxan-3-yl)-4-oxobutanoate
CID 105468455
ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
CID 177480120
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate?
The IUPAC name of methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate (CID 165483450) is methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate is COC(=O)C(CC(=O)C1CCC1)C(C)=O.
What is the InChIKey of methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate?
The InChIKey is POMCZJXCUALVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)9(11(14)15-2)6-10(13)8-4-3-5-8/h8-9H,3-6H2,1-2H3.
What are the key properties of methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate?
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate has a molecular weight of 212.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate is sourced from PubChem (CID 165483450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).