prop-2-enyl 2-oxohex-5-enoate

C9H12O3 — CID 86025780

IUPACprop-2-enyl 2-oxohex-5-enoate
SMILESC=CCCC(=O)C(=O)OCC=C
InChIInChI=1S/C9H12O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3-4H,1-2,5-7H2
InChIKeyHSGGTBJUNKWHGW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds6

About prop-2-enyl 2-oxohex-5-enoate

prop-2-enyl 2-oxohex-5-enoate (PubChem CID 86025780) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is prop-2-enyl 2-oxohex-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxohex-5-enoate
PubChem CID86025780
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameprop-2-enyl 2-oxohex-5-enoate
SMILESC=CCCC(=O)C(=O)OCC=C
InChIInChI=1S/C9H12O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3-4H,1-2,5-7H2
InChIKeyHSGGTBJUNKWHGW-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-oxohex-5-enoate?
The IUPAC name of prop-2-enyl 2-oxohex-5-enoate (CID 86025780) is prop-2-enyl 2-oxohex-5-enoate.
What is the SMILES notation for prop-2-enyl 2-oxohex-5-enoate?
The canonical SMILES for prop-2-enyl 2-oxohex-5-enoate is C=CCCC(=O)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-oxohex-5-enoate?
The InChIKey is HSGGTBJUNKWHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3-4H,1-2,5-7H2.
What are the key properties of prop-2-enyl 2-oxohex-5-enoate?
prop-2-enyl 2-oxohex-5-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxohex-5-enoate is sourced from PubChem (CID 86025780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).