1-(3-but-3-enyloxiran-2-yl)ethanone

C8H12O2 — CID 10630577

IUPAC1-(3-but-3-enyloxiran-2-yl)ethanone
SMILESC=CCCC1OC1C(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3
InChIKeyHZICUOYGJFWSRG-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds4

About 1-(3-but-3-enyloxiran-2-yl)ethanone

1-(3-but-3-enyloxiran-2-yl)ethanone (PubChem CID 10630577) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-(3-but-3-enyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-but-3-enyloxiran-2-yl)ethanone
PubChem CID10630577
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-(3-but-3-enyloxiran-2-yl)ethanone
SMILESC=CCCC1OC1C(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3
InChIKeyHZICUOYGJFWSRG-UHFFFAOYSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-but-3-enyloxiran-2-yl)ethanone (CID 10630577) is 1-(3-but-3-enyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-but-3-enyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-but-3-enyloxiran-2-yl)ethanone is C=CCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-but-3-enyloxiran-2-yl)ethanone?
The InChIKey is HZICUOYGJFWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3.
What are the key properties of 1-(3-but-3-enyloxiran-2-yl)ethanone?
1-(3-but-3-enyloxiran-2-yl)ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-enyloxiran-2-yl)ethanone is sourced from PubChem (CID 10630577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).