methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate

C13H20O6 — CID 163767625

IUPACmethyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)=C(C)C.COC(=O)CC(C)=O
InChIInChI=1S/C8H12O3.C5H8O3/c1-5(2)7(6(3)9)8(10)11-4;1-4(6)3-5(7)8-2/h1-4H3;3H2,1-2H3
InChIKeyMDSJUXBJGFWTJH-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate

methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate (PubChem CID 163767625) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate
PubChem CID163767625
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)=C(C)C.COC(=O)CC(C)=O
InChIInChI=1S/C8H12O3.C5H8O3/c1-5(2)7(6(3)9)8(10)11-4;1-4(6)3-5(7)8-2/h1-4H3;3H2,1-2H3
InChIKeyMDSJUXBJGFWTJH-UHFFFAOYSA-N
XLogP1.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate?
The IUPAC name of methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate (CID 163767625) is methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate is COC(=O)C(C(C)=O)=C(C)C.COC(=O)CC(C)=O.
What is the InChIKey of methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate?
The InChIKey is MDSJUXBJGFWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.C5H8O3/c1-5(2)7(6(3)9)8(10)11-4;1-4(6)3-5(7)8-2/h1-4H3;3H2,1-2H3.
What are the key properties of methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate?
methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-methylbut-2-enoate;methyl 3-oxobutanoate is sourced from PubChem (CID 163767625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).