4-oxohex-5-en-2-yl prop-2-enoate

C9H12O3 — CID 20778462

IUPAC4-oxohex-5-en-2-yl prop-2-enoate
SMILESC=CC(=O)CC(C)OC(=O)C=C
InChIInChI=1S/C9H12O3/c1-4-8(10)6-7(3)12-9(11)5-2/h4-5,7H,1-2,6H2,3H3
InChIKeyWMKYIFXDKCVIMR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds5

About 4-oxohex-5-en-2-yl prop-2-enoate

4-oxohex-5-en-2-yl prop-2-enoate (PubChem CID 20778462) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-oxohex-5-en-2-yl prop-2-enoate.

Molecular Properties

Compound Name4-oxohex-5-en-2-yl prop-2-enoate
PubChem CID20778462
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-oxohex-5-en-2-yl prop-2-enoate
SMILESC=CC(=O)CC(C)OC(=O)C=C
InChIInChI=1S/C9H12O3/c1-4-8(10)6-7(3)12-9(11)5-2/h4-5,7H,1-2,6H2,3H3
InChIKeyWMKYIFXDKCVIMR-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-en-2-yl prop-2-enoate?
The IUPAC name of 4-oxohex-5-en-2-yl prop-2-enoate (CID 20778462) is 4-oxohex-5-en-2-yl prop-2-enoate.
What is the SMILES notation for 4-oxohex-5-en-2-yl prop-2-enoate?
The canonical SMILES for 4-oxohex-5-en-2-yl prop-2-enoate is C=CC(=O)CC(C)OC(=O)C=C.
What is the InChIKey of 4-oxohex-5-en-2-yl prop-2-enoate?
The InChIKey is WMKYIFXDKCVIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-8(10)6-7(3)12-9(11)5-2/h4-5,7H,1-2,6H2,3H3.
What are the key properties of 4-oxohex-5-en-2-yl prop-2-enoate?
4-oxohex-5-en-2-yl prop-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-en-2-yl prop-2-enoate is sourced from PubChem (CID 20778462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).