1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one

C11H14O3 — CID 139266882

IUPAC1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one
SMILESC=CCC(=O)C1OC1C1CCC=CO1
InChIInChI=1S/C11H14O3/c1-2-5-8(12)10-11(14-10)9-6-3-4-7-13-9/h2,4,7,9-11H,1,3,5-6H2
InChIKeyUDVLENVFXQTCTC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.59
Rot. Bonds4

About 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one

1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one (PubChem CID 139266882) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one
PubChem CID139266882
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one
SMILESC=CCC(=O)C1OC1C1CCC=CO1
InChIInChI=1S/C11H14O3/c1-2-5-8(12)10-11(14-10)9-6-3-4-7-13-9/h2,4,7,9-11H,1,3,5-6H2
InChIKeyUDVLENVFXQTCTC-UHFFFAOYSA-N
XLogP1.59
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-Dioxan-2-yl)oct-7-en-1-one
CID 107011118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one (CID 139266882) is 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one is C=CCC(=O)C1OC1C1CCC=CO1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one?
The InChIKey is UDVLENVFXQTCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-5-8(12)10-11(14-10)9-6-3-4-7-13-9/h2,4,7,9-11H,1,3,5-6H2.
What are the key properties of 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one?
1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-pyran-2-yl)oxiran-2-yl]but-3-en-1-one is sourced from PubChem (CID 139266882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).