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

C7H10O3 — CID 71437895

IUPAC(2-methyl-3-oxobut-1-enyl) acetate
SMILESCC(=O)OC=C(C)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(6(2)8)4-10-7(3)9/h4H,1-3H3
InChIKeyDMJKEVTUIICTBB-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.04
Rot. Bonds2

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

(2-methyl-3-oxobut-1-enyl) acetate (PubChem CID 71437895) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (2-methyl-3-oxobut-1-enyl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxobut-1-enyl) acetate
PubChem CID71437895
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(2-methyl-3-oxobut-1-enyl) acetate
SMILESCC(=O)OC=C(C)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(6(2)8)4-10-7(3)9/h4H,1-3H3
InChIKeyDMJKEVTUIICTBB-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobut-1-enyl) acetate?
The IUPAC name of (2-methyl-3-oxobut-1-enyl) acetate (CID 71437895) is (2-methyl-3-oxobut-1-enyl) acetate.
What is the SMILES notation for (2-methyl-3-oxobut-1-enyl) acetate?
The canonical SMILES for (2-methyl-3-oxobut-1-enyl) acetate is CC(=O)OC=C(C)C(C)=O.
What is the InChIKey of (2-methyl-3-oxobut-1-enyl) acetate?
The InChIKey is DMJKEVTUIICTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(6(2)8)4-10-7(3)9/h4H,1-3H3.
What are the key properties of (2-methyl-3-oxobut-1-enyl) acetate?
(2-methyl-3-oxobut-1-enyl) acetate has a molecular weight of 142.15 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobut-1-enyl) acetate is sourced from PubChem (CID 71437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).