(E)-2-methyl-3-oxobut-1-en-1-olate

C5H7O2- — CID 6373394

IUPAC(E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-]
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/p-1/b4-3+
InChIKeyGRYBUZVQFHGFHA-ONEGZZNKSA-M
MW99.11 g/mol
LogP-0.16
Rot. Bonds1

About (E)-2-methyl-3-oxobut-1-en-1-olate

(E)-2-methyl-3-oxobut-1-en-1-olate (PubChem CID 6373394) has the molecular formula C5H7O2- and a molecular weight of 99.11 g/mol. Its IUPAC name is (E)-2-methyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(E)-2-methyl-3-oxobut-1-en-1-olate
PubChem CID6373394
Molecular FormulaC5H7O2-
Molecular Weight99.11 g/mol
Exact Mass99.05
IUPAC Name(E)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C/[O-]
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/p-1/b4-3+
InChIKeyGRYBUZVQFHGFHA-ONEGZZNKSA-M
XLogP-0.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-methyl-3-buten-2-one
CID 6381758
sodium (1E)-2-methyl-3-oxobut-1-en-1-olate
CID 23679752
4-Hydroxy-3-methylbut-3-en-2-one
CID 335011
(Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 5897206
(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
cis-Acetylacrolein
CID 59648875
(E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
CID 57560692
potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
CID 161493638
1-Fluoro-4-hydroxy-3-methylbut-3-en-2-one
CID 173006171
ethane;(Z)-4-methoxy-3-methylbut-3-en-2-one
CID 141798139
(Z)-2-methyl-3-oxobut-1-en-1-olate
CID 5897205
CID 10913602
CID 10913602

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-oxobut-1-en-1-olate?
The IUPAC name of (E)-2-methyl-3-oxobut-1-en-1-olate (CID 6373394) is (E)-2-methyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for (E)-2-methyl-3-oxobut-1-en-1-olate?
The canonical SMILES for (E)-2-methyl-3-oxobut-1-en-1-olate is CC(=O)/C(C)=C/[O-].
What is the InChIKey of (E)-2-methyl-3-oxobut-1-en-1-olate?
The InChIKey is GRYBUZVQFHGFHA-ONEGZZNKSA-M. The full InChI is InChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3,6H,1-2H3/p-1/b4-3+.
What are the key properties of (E)-2-methyl-3-oxobut-1-en-1-olate?
(E)-2-methyl-3-oxobut-1-en-1-olate has a molecular weight of 99.11 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 6373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).