3-hex-5-en-3-yl-1,3-oxazol-2-one

C9H13NO2 — CID 132538420

IUPAC3-hex-5-en-3-yl-1,3-oxazol-2-one
SMILESC=CCC(CC)n1ccoc1=O
InChIInChI=1S/C9H13NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3,6-8H,1,4-5H2,2H3
InChIKeyLEDWRKRBEUCATG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.97
Rot. Bonds4

About 3-hex-5-en-3-yl-1,3-oxazol-2-one

3-hex-5-en-3-yl-1,3-oxazol-2-one (PubChem CID 132538420) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-hex-5-en-3-yl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-hex-5-en-3-yl-1,3-oxazol-2-one
PubChem CID132538420
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-hex-5-en-3-yl-1,3-oxazol-2-one
SMILESC=CCC(CC)n1ccoc1=O
InChIInChI=1S/C9H13NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3,6-8H,1,4-5H2,2H3
InChIKeyLEDWRKRBEUCATG-UHFFFAOYSA-N
XLogP1.97
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.97
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 3-hex-5-en-3-yl-1,3-oxazol-2-one?
The IUPAC name of 3-hex-5-en-3-yl-1,3-oxazol-2-one (CID 132538420) is 3-hex-5-en-3-yl-1,3-oxazol-2-one.
What is the SMILES notation for 3-hex-5-en-3-yl-1,3-oxazol-2-one?
The canonical SMILES for 3-hex-5-en-3-yl-1,3-oxazol-2-one is C=CCC(CC)n1ccoc1=O.
What is the InChIKey of 3-hex-5-en-3-yl-1,3-oxazol-2-one?
The InChIKey is LEDWRKRBEUCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 3-hex-5-en-3-yl-1,3-oxazol-2-one?
3-hex-5-en-3-yl-1,3-oxazol-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-en-3-yl-1,3-oxazol-2-one is sourced from PubChem (CID 132538420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).