methyl (E)-3-methyl-4-oxobut-2-enoate

C6H8O3 — CID 10953519

IUPACmethyl (E)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C=O
InChIInChI=1S/C6H8O3/c1-5(4-7)3-6(8)9-2/h3-4H,1-2H3/b5-3+
InChIKeyMQEABLCNUISMMX-HWKANZROSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds2

About methyl (E)-3-methyl-4-oxobut-2-enoate

methyl (E)-3-methyl-4-oxobut-2-enoate (PubChem CID 10953519) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl (E)-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-4-oxobut-2-enoate
PubChem CID10953519
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namemethyl (E)-3-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C)C=O
InChIInChI=1S/C6H8O3/c1-5(4-7)3-6(8)9-2/h3-4H,1-2H3/b5-3+
InChIKeyMQEABLCNUISMMX-HWKANZROSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-methoxy-2-methylpenta-2,4-dienal
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methanol;methyl 2-oxoacetate
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methyl (Z)-3-methylpent-2-enoate
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dimethyl 2-methylbut-2-enedioate
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methyl 3-hydroxy-3-methoxyprop-2-enoate
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CID 139366978
methyl (Z)-3-trimethylsilylbut-2-enoate
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CID 6437326

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-3-methyl-4-oxobut-2-enoate (CID 10953519) is methyl (E)-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-4-oxobut-2-enoate is COC(=O)/C=C(\C)C=O.
What is the InChIKey of methyl (E)-3-methyl-4-oxobut-2-enoate?
The InChIKey is MQEABLCNUISMMX-HWKANZROSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(4-7)3-6(8)9-2/h3-4H,1-2H3/b5-3+.
What are the key properties of methyl (E)-3-methyl-4-oxobut-2-enoate?
methyl (E)-3-methyl-4-oxobut-2-enoate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 10953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).