1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one

C10H16O2 — CID 91748342

IUPAC1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one
SMILESC=CC1(C)OC1C(=O)CC(C)C
InChIInChI=1S/C10H16O2/c1-5-10(4)9(12-10)8(11)6-7(2)3/h5,7,9H,1,6H2,2-4H3
InChIKeyZWTQFBZSHCNGGC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds4

About 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one

1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one (PubChem CID 91748342) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one
PubChem CID91748342
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one
SMILESC=CC1(C)OC1C(=O)CC(C)C
InChIInChI=1S/C10H16O2/c1-5-10(4)9(12-10)8(11)6-7(2)3/h5,7,9H,1,6H2,2-4H3
InChIKeyZWTQFBZSHCNGGC-UHFFFAOYSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one (CID 91748342) is 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one is C=CC1(C)OC1C(=O)CC(C)C.
What is the InChIKey of 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one?
The InChIKey is ZWTQFBZSHCNGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-10(4)9(12-10)8(11)6-7(2)3/h5,7,9H,1,6H2,2-4H3.
What are the key properties of 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one?
1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 91748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).