(2-methyl-3-oxoprop-1-enyl) acetate

C6H8O3 — CID 85431211

IUPAC(2-methyl-3-oxoprop-1-enyl) acetate
SMILESCC(=O)OC=C(C)C=O
InChIInChI=1S/C6H8O3/c1-5(3-7)4-9-6(2)8/h3-4H,1-2H3
InChIKeyMAAFWJSXICAAQW-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.65
Rot. Bonds2

About (2-methyl-3-oxoprop-1-enyl) acetate

(2-methyl-3-oxoprop-1-enyl) acetate (PubChem CID 85431211) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (2-methyl-3-oxoprop-1-enyl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxoprop-1-enyl) acetate
PubChem CID85431211
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(2-methyl-3-oxoprop-1-enyl) acetate
SMILESCC(=O)OC=C(C)C=O
InChIInChI=1S/C6H8O3/c1-5(3-7)4-9-6(2)8/h3-4H,1-2H3
InChIKeyMAAFWJSXICAAQW-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxoprop-1-enyl) acetate?
The IUPAC name of (2-methyl-3-oxoprop-1-enyl) acetate (CID 85431211) is (2-methyl-3-oxoprop-1-enyl) acetate.
What is the SMILES notation for (2-methyl-3-oxoprop-1-enyl) acetate?
The canonical SMILES for (2-methyl-3-oxoprop-1-enyl) acetate is CC(=O)OC=C(C)C=O.
What is the InChIKey of (2-methyl-3-oxoprop-1-enyl) acetate?
The InChIKey is MAAFWJSXICAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(3-7)4-9-6(2)8/h3-4H,1-2H3.
What are the key properties of (2-methyl-3-oxoprop-1-enyl) acetate?
(2-methyl-3-oxoprop-1-enyl) acetate has a molecular weight of 128.13 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxoprop-1-enyl) acetate is sourced from PubChem (CID 85431211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).