3-methyl-4-(2-phenylethynyl)oxetan-2-one

C12H10O2 — CID 102261327

IUPAC3-methyl-4-(2-phenylethynyl)oxetan-2-one
SMILESCC1C(=O)OC1C#Cc1ccccc1
InChIInChI=1S/C12H10O2/c1-9-11(14-12(9)13)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3
InChIKeyUVIMOFNSFOEBMA-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.60
Rot. Bonds

About 3-methyl-4-(2-phenylethynyl)oxetan-2-one

3-methyl-4-(2-phenylethynyl)oxetan-2-one (PubChem CID 102261327) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylethynyl)oxetan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-phenylethynyl)oxetan-2-one
PubChem CID102261327
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name3-methyl-4-(2-phenylethynyl)oxetan-2-one
SMILESCC1C(=O)OC1C#Cc1ccccc1
InChIInChI=1S/C12H10O2/c1-9-11(14-12(9)13)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3
InChIKeyUVIMOFNSFOEBMA-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione
CID 21301469
(3S)-3-(2-phenylethynyl)oxolan-2-one
CID 125489360
(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one
CID 11141353
(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene
CID 102007304
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
(3R,4S)-1-chloro-3-methoxy-4-(2-phenylethynyl)azetidin-2-one
CID 10537738
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
CID 15885264
1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde
CID 130026200
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?
The IUPAC name of 3-methyl-4-(2-phenylethynyl)oxetan-2-one (CID 102261327) is 3-methyl-4-(2-phenylethynyl)oxetan-2-one.
What is the SMILES notation for 3-methyl-4-(2-phenylethynyl)oxetan-2-one?
The canonical SMILES for 3-methyl-4-(2-phenylethynyl)oxetan-2-one is CC1C(=O)OC1C#Cc1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?
The InChIKey is UVIMOFNSFOEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-9-11(14-12(9)13)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3.
What are the key properties of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?
3-methyl-4-(2-phenylethynyl)oxetan-2-one has a molecular weight of 186.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenylethynyl)oxetan-2-one is sourced from PubChem (CID 102261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).