2-methyl-3-oxopent-4-en-1-olate

C6H9O2- — CID 59559059

IUPAC2-methyl-3-oxopent-4-en-1-olate
SMILESC=CC(=O)C(C)C[O-]
InChIInChI=1S/C6H9O2/c1-3-6(8)5(2)4-7/h3,5H,1,4H2,2H3/q-1
InChIKeyJZIBXYSOLAFIBH-UHFFFAOYSA-N
MW113.14 g/mol
LogP-0.26
Rot. Bonds3

About 2-methyl-3-oxopent-4-en-1-olate

2-methyl-3-oxopent-4-en-1-olate (PubChem CID 59559059) has the molecular formula C6H9O2- and a molecular weight of 113.14 g/mol. Its IUPAC name is 2-methyl-3-oxopent-4-en-1-olate.

Molecular Properties

Compound Name2-methyl-3-oxopent-4-en-1-olate
PubChem CID59559059
Molecular FormulaC6H9O2-
Molecular Weight113.14 g/mol
Exact Mass113.06
IUPAC Name2-methyl-3-oxopent-4-en-1-olate
SMILESC=CC(=O)C(C)C[O-]
InChIInChI=1S/C6H9O2/c1-3-6(8)5(2)4-7/h3,5H,1,4H2,2H3/q-1
InChIKeyJZIBXYSOLAFIBH-UHFFFAOYSA-N
XLogP-0.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175230003
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxopent-4-en-1-olate?
The IUPAC name of 2-methyl-3-oxopent-4-en-1-olate (CID 59559059) is 2-methyl-3-oxopent-4-en-1-olate.
What is the SMILES notation for 2-methyl-3-oxopent-4-en-1-olate?
The canonical SMILES for 2-methyl-3-oxopent-4-en-1-olate is C=CC(=O)C(C)C[O-].
What is the InChIKey of 2-methyl-3-oxopent-4-en-1-olate?
The InChIKey is JZIBXYSOLAFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2/c1-3-6(8)5(2)4-7/h3,5H,1,4H2,2H3/q-1.
What are the key properties of 2-methyl-3-oxopent-4-en-1-olate?
2-methyl-3-oxopent-4-en-1-olate has a molecular weight of 113.14 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxopent-4-en-1-olate is sourced from PubChem (CID 59559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).