[(E)-3-methyl-6-oxohex-2-enyl] acetate

C9H14O3 — CID 5363568

IUPAC[(E)-3-methyl-6-oxohex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC=O
InChIInChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5-6H,3-4,7H2,1-2H3/b8-5+
InChIKeyRGAIVGKJOJFCTG-VMPITWQZSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About [(E)-3-methyl-6-oxohex-2-enyl] acetate

[(E)-3-methyl-6-oxohex-2-enyl] acetate (PubChem CID 5363568) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(E)-3-methyl-6-oxohex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-6-oxohex-2-enyl] acetate
PubChem CID5363568
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(E)-3-methyl-6-oxohex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC=O
InChIInChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5-6H,3-4,7H2,1-2H3/b8-5+
InChIKeyRGAIVGKJOJFCTG-VMPITWQZSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-6-oxohex-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-6-oxohex-2-enyl] acetate (CID 5363568) is [(E)-3-methyl-6-oxohex-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-6-oxohex-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-6-oxohex-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC=O.
What is the InChIKey of [(E)-3-methyl-6-oxohex-2-enyl] acetate?
The InChIKey is RGAIVGKJOJFCTG-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5-6H,3-4,7H2,1-2H3/b8-5+.
What are the key properties of [(E)-3-methyl-6-oxohex-2-enyl] acetate?
[(E)-3-methyl-6-oxohex-2-enyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-6-oxohex-2-enyl] acetate is sourced from PubChem (CID 5363568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).