2-(2-ethenyloxiran-2-yl)hex-1-en-1-one

C10H14O2 — CID 141490084

IUPAC2-(2-ethenyloxiran-2-yl)hex-1-en-1-one
SMILESC=CC1(C(=C=O)CCCC)CO1
InChIInChI=1S/C10H14O2/c1-3-5-6-9(7-11)10(4-2)8-12-10/h4H,2-3,5-6,8H2,1H3
InChIKeyXQDMCOASBCNSMB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds5

About 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one

2-(2-ethenyloxiran-2-yl)hex-1-en-1-one (PubChem CID 141490084) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one.

Molecular Properties

Compound Name2-(2-ethenyloxiran-2-yl)hex-1-en-1-one
PubChem CID141490084
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-(2-ethenyloxiran-2-yl)hex-1-en-1-one
SMILESC=CC1(C(=C=O)CCCC)CO1
InChIInChI=1S/C10H14O2/c1-3-5-6-9(7-11)10(4-2)8-12-10/h4H,2-3,5-6,8H2,1H3
InChIKeyXQDMCOASBCNSMB-UHFFFAOYSA-N
XLogP1.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one?
The IUPAC name of 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one (CID 141490084) is 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one.
What is the SMILES notation for 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one?
The canonical SMILES for 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one is C=CC1(C(=C=O)CCCC)CO1.
What is the InChIKey of 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one?
The InChIKey is XQDMCOASBCNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-5-6-9(7-11)10(4-2)8-12-10/h4H,2-3,5-6,8H2,1H3.
What are the key properties of 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one?
2-(2-ethenyloxiran-2-yl)hex-1-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyloxiran-2-yl)hex-1-en-1-one is sourced from PubChem (CID 141490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).