[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate

C8H12O3 — CID 5354380

IUPAC[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h1-4H3/b7-5+
InChIKeyNIQBTDWZXCGVRD-FNORWQNLSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds2

About [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate

[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate (PubChem CID 5354380) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate
PubChem CID5354380
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h1-4H3/b7-5+
InChIKeyNIQBTDWZXCGVRD-FNORWQNLSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.43
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 [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate?
The IUPAC name of [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate (CID 5354380) is [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate?
The canonical SMILES for [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate is CC(=O)O/C(C)=C(\C)C(C)=O.
What is the InChIKey of [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate?
The InChIKey is NIQBTDWZXCGVRD-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(6(2)9)7(3)11-8(4)10/h1-4H3/b7-5+.
What are the key properties of [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate?
[(E)-3-methyl-4-oxopent-2-en-2-yl] acetate has a molecular weight of 156.18 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-oxopent-2-en-2-yl] acetate is sourced from PubChem (CID 5354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).