3-oxohex-1-en-2-yl acetate

C8H12O3 — CID 101466444

IUPAC3-oxohex-1-en-2-yl acetate
SMILESC=C(OC(C)=O)C(=O)CCC
InChIInChI=1S/C8H12O3/c1-4-5-8(10)6(2)11-7(3)9/h2,4-5H2,1,3H3
InChIKeyDZLHRNHBCXQDOI-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds4

About 3-oxohex-1-en-2-yl acetate

3-oxohex-1-en-2-yl acetate (PubChem CID 101466444) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-oxohex-1-en-2-yl acetate.

Molecular Properties

Compound Name3-oxohex-1-en-2-yl acetate
PubChem CID101466444
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-oxohex-1-en-2-yl acetate
SMILESC=C(OC(C)=O)C(=O)CCC
InChIInChI=1S/C8H12O3/c1-4-5-8(10)6(2)11-7(3)9/h2,4-5H2,1,3H3
InChIKeyDZLHRNHBCXQDOI-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 3-oxohex-1-en-2-yl acetate?
The IUPAC name of 3-oxohex-1-en-2-yl acetate (CID 101466444) is 3-oxohex-1-en-2-yl acetate.
What is the SMILES notation for 3-oxohex-1-en-2-yl acetate?
The canonical SMILES for 3-oxohex-1-en-2-yl acetate is C=C(OC(C)=O)C(=O)CCC.
What is the InChIKey of 3-oxohex-1-en-2-yl acetate?
The InChIKey is DZLHRNHBCXQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-8(10)6(2)11-7(3)9/h2,4-5H2,1,3H3.
What are the key properties of 3-oxohex-1-en-2-yl acetate?
3-oxohex-1-en-2-yl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohex-1-en-2-yl acetate is sourced from PubChem (CID 101466444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).