4-oxohex-1-en-3-yl prop-2-enoate

C9H12O3 — CID 87847720

IUPAC4-oxohex-1-en-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C=C)C(=O)CC
InChIInChI=1S/C9H12O3/c1-4-7(10)8(5-2)12-9(11)6-3/h5-6,8H,2-4H2,1H3
InChIKeyAAPVZEAXKQVUEH-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds5

About 4-oxohex-1-en-3-yl prop-2-enoate

4-oxohex-1-en-3-yl prop-2-enoate (PubChem CID 87847720) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-oxohex-1-en-3-yl prop-2-enoate.

Molecular Properties

Compound Name4-oxohex-1-en-3-yl prop-2-enoate
PubChem CID87847720
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-oxohex-1-en-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C=C)C(=O)CC
InChIInChI=1S/C9H12O3/c1-4-7(10)8(5-2)12-9(11)6-3/h5-6,8H,2-4H2,1H3
InChIKeyAAPVZEAXKQVUEH-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-1-en-3-yl prop-2-enoate?
The IUPAC name of 4-oxohex-1-en-3-yl prop-2-enoate (CID 87847720) is 4-oxohex-1-en-3-yl prop-2-enoate.
What is the SMILES notation for 4-oxohex-1-en-3-yl prop-2-enoate?
The canonical SMILES for 4-oxohex-1-en-3-yl prop-2-enoate is C=CC(=O)OC(C=C)C(=O)CC.
What is the InChIKey of 4-oxohex-1-en-3-yl prop-2-enoate?
The InChIKey is AAPVZEAXKQVUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7(10)8(5-2)12-9(11)6-3/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-oxohex-1-en-3-yl prop-2-enoate?
4-oxohex-1-en-3-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-1-en-3-yl prop-2-enoate is sourced from PubChem (CID 87847720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).