1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone

C13H16O4 — CID 102070719

IUPAC1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone
SMILESCCCOC1(c2ccccc2)OC1(O)C(C)=O
InChIInChI=1S/C13H16O4/c1-3-9-16-13(11-7-5-4-6-8-11)12(15,17-13)10(2)14/h4-8,15H,3,9H2,1-2H3
InChIKeyNKWYOFXPTADQIV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds5

About 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone

1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone (PubChem CID 102070719) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone
PubChem CID102070719
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone
SMILESCCCOC1(c2ccccc2)OC1(O)C(C)=O
InChIInChI=1S/C13H16O4/c1-3-9-16-13(11-7-5-4-6-8-11)12(15,17-13)10(2)14/h4-8,15H,3,9H2,1-2H3
InChIKeyNKWYOFXPTADQIV-UHFFFAOYSA-N
XLogP1.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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propyl (2R)-2-phenylpropanoate
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butyl 1-phenylcyclobutane-1-carboxylate
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(1S,2R,5S,6R)-2,6-diethoxy-1,5-dimethyl-2,6-diphenyl-3,7-dioxabicyclo[3.3.1]nonane
CID 101398010
acetic acid;butoxybenzene
CID 162338086
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
phenol;propyl carbamate
CID 174701394
2-propoxy-3,4-dihydrochromene-2-carboxylic acid
CID 150273044
1,1-diphenyl-1-propoxypropan-2-one
CID 13040855
1-(9-butoxy-1-methylfluoren-9-yl)ethanone
CID 174733642
cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
1-(2-propoxy-1,3-dihydroinden-2-yl)propan-1-one
CID 83226402

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone (CID 102070719) is 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone is CCCOC1(c2ccccc2)OC1(O)C(C)=O.
What is the InChIKey of 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone?
The InChIKey is NKWYOFXPTADQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9-16-13(11-7-5-4-6-8-11)12(15,17-13)10(2)14/h4-8,15H,3,9H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone?
1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone has a molecular weight of 236.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenyl-3-propoxyoxiran-2-yl)ethanone is sourced from PubChem (CID 102070719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).