2-ethyl-3-oxobut-1-en-1-olate

C6H9O2- — CID 1415454

IUPAC2-ethyl-3-oxobut-1-en-1-olate
SMILESCCC(=C[O-])C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/p-1
InChIKeyCHLYJIUOMHLJHP-UHFFFAOYSA-M
MW113.14 g/mol
LogP0.23
Rot. Bonds2

About 2-ethyl-3-oxobut-1-en-1-olate

2-ethyl-3-oxobut-1-en-1-olate (PubChem CID 1415454) has the molecular formula C6H9O2- and a molecular weight of 113.14 g/mol. Its IUPAC name is 2-ethyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name2-ethyl-3-oxobut-1-en-1-olate
PubChem CID1415454
Molecular FormulaC6H9O2-
Molecular Weight113.14 g/mol
Exact Mass113.06
IUPAC Name2-ethyl-3-oxobut-1-en-1-olate
SMILESCCC(=C[O-])C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/p-1
InChIKeyCHLYJIUOMHLJHP-UHFFFAOYSA-M
XLogP0.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.23
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

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
3-Buten-2-one, 3-ethyl-
CID 537121
4-Hydroxy-3-methyl-3-buten-2-one
CID 6381758
2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
sodium (1E)-2-methyl-3-oxobut-1-en-1-olate
CID 23679752
4-Hydroxy-3-methylbut-3-en-2-one
CID 335011
(2E)-2-acetyl-3-hydroxybut-2-enal
CID 3271369
(Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 5897206
(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
Diacetylethylene
CID 13528360
3,5-Dimethyl-4H-pyran-4-one
CID 579951
3-Hydroxymethylene-2 pentanone
CID 1415455

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxobut-1-en-1-olate?
The IUPAC name of 2-ethyl-3-oxobut-1-en-1-olate (CID 1415454) is 2-ethyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for 2-ethyl-3-oxobut-1-en-1-olate?
The canonical SMILES for 2-ethyl-3-oxobut-1-en-1-olate is CCC(=C[O-])C(C)=O.
What is the InChIKey of 2-ethyl-3-oxobut-1-en-1-olate?
The InChIKey is CHLYJIUOMHLJHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/p-1.
What are the key properties of 2-ethyl-3-oxobut-1-en-1-olate?
2-ethyl-3-oxobut-1-en-1-olate has a molecular weight of 113.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 1415454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).