1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one

C10H14O2 — CID 11768912

IUPAC1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1OC1(C)CC=C
InChIInChI=1S/C10H14O2/c1-4-6-8(11)9-10(3,12-9)7-5-2/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGYWNFSBDESJBMR-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds5

About 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one

1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one (PubChem CID 11768912) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one
PubChem CID11768912
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1OC1(C)CC=C
InChIInChI=1S/C10H14O2/c1-4-6-8(11)9-10(3,12-9)7-5-2/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGYWNFSBDESJBMR-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one?
The IUPAC name of 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one (CID 11768912) is 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one is C=CCC(=O)C1OC1(C)CC=C.
What is the InChIKey of 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one?
The InChIKey is GYWNFSBDESJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-8(11)9-10(3,12-9)7-5-2/h4-5,9H,1-2,6-7H2,3H3.
What are the key properties of 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one?
1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one is sourced from PubChem (CID 11768912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).