1-(3-methyloxiran-2-yl)but-3-en-1-one

C7H10O2 — CID 45120318

IUPAC1-(3-methyloxiran-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1OC1C
InChIInChI=1S/C7H10O2/c1-3-4-6(8)7-5(2)9-7/h3,5,7H,1,4H2,2H3
InChIKeyALFBWJZXBZOSBO-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.92
Rot. Bonds3

About 1-(3-methyloxiran-2-yl)but-3-en-1-one

1-(3-methyloxiran-2-yl)but-3-en-1-one (PubChem CID 45120318) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is 1-(3-methyloxiran-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-methyloxiran-2-yl)but-3-en-1-one
PubChem CID45120318
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name1-(3-methyloxiran-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1OC1C
InChIInChI=1S/C7H10O2/c1-3-4-6(8)7-5(2)9-7/h3,5,7H,1,4H2,2H3
InChIKeyALFBWJZXBZOSBO-UHFFFAOYSA-N
XLogP0.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.92
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-methyloxiran-2-yl)but-3-en-1-one?
The IUPAC name of 1-(3-methyloxiran-2-yl)but-3-en-1-one (CID 45120318) is 1-(3-methyloxiran-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-methyloxiran-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-methyloxiran-2-yl)but-3-en-1-one is C=CCC(=O)C1OC1C.
What is the InChIKey of 1-(3-methyloxiran-2-yl)but-3-en-1-one?
The InChIKey is ALFBWJZXBZOSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4-6(8)7-5(2)9-7/h3,5,7H,1,4H2,2H3.
What are the key properties of 1-(3-methyloxiran-2-yl)but-3-en-1-one?
1-(3-methyloxiran-2-yl)but-3-en-1-one has a molecular weight of 126.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxiran-2-yl)but-3-en-1-one is sourced from PubChem (CID 45120318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).