2-oxohex-4-en-3-yl acetate

C8H12O3 — CID 71362044

IUPAC2-oxohex-4-en-3-yl acetate
SMILESCC=CC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-5-8(6(2)9)11-7(3)10/h4-5,8H,1-3H3
InChIKeyDVNKFBWDYTTXOF-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds3

About 2-oxohex-4-en-3-yl acetate

2-oxohex-4-en-3-yl acetate (PubChem CID 71362044) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-oxohex-4-en-3-yl acetate.

Molecular Properties

Compound Name2-oxohex-4-en-3-yl acetate
PubChem CID71362044
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-oxohex-4-en-3-yl acetate
SMILESCC=CC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-5-8(6(2)9)11-7(3)10/h4-5,8H,1-3H3
InChIKeyDVNKFBWDYTTXOF-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxohex-4-en-3-yl acetate?
The IUPAC name of 2-oxohex-4-en-3-yl acetate (CID 71362044) is 2-oxohex-4-en-3-yl acetate.
What is the SMILES notation for 2-oxohex-4-en-3-yl acetate?
The canonical SMILES for 2-oxohex-4-en-3-yl acetate is CC=CC(OC(C)=O)C(C)=O.
What is the InChIKey of 2-oxohex-4-en-3-yl acetate?
The InChIKey is DVNKFBWDYTTXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-8(6(2)9)11-7(3)10/h4-5,8H,1-3H3.
What are the key properties of 2-oxohex-4-en-3-yl acetate?
2-oxohex-4-en-3-yl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-4-en-3-yl acetate is sourced from PubChem (CID 71362044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).