2-(3-phenylmethoxybutyl)oxirane

C13H18O2 — CID 87093258

IUPAC2-(3-phenylmethoxybutyl)oxirane
SMILESCC(CCC1CO1)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(7-8-13-10-15-13)14-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyFTGLETUOPIYGJI-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.77
Rot. Bonds6

About 2-(3-phenylmethoxybutyl)oxirane

2-(3-phenylmethoxybutyl)oxirane (PubChem CID 87093258) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(3-phenylmethoxybutyl)oxirane.

Molecular Properties

Compound Name2-(3-phenylmethoxybutyl)oxirane
PubChem CID87093258
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-(3-phenylmethoxybutyl)oxirane
SMILESCC(CCC1CO1)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(7-8-13-10-15-13)14-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyFTGLETUOPIYGJI-UHFFFAOYSA-N
XLogP2.77
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate
CID 71614418
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxybutyl)oxirane?
The IUPAC name of 2-(3-phenylmethoxybutyl)oxirane (CID 87093258) is 2-(3-phenylmethoxybutyl)oxirane.
What is the SMILES notation for 2-(3-phenylmethoxybutyl)oxirane?
The canonical SMILES for 2-(3-phenylmethoxybutyl)oxirane is CC(CCC1CO1)OCc1ccccc1.
What is the InChIKey of 2-(3-phenylmethoxybutyl)oxirane?
The InChIKey is FTGLETUOPIYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(7-8-13-10-15-13)14-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 2-(3-phenylmethoxybutyl)oxirane?
2-(3-phenylmethoxybutyl)oxirane has a molecular weight of 206.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxybutyl)oxirane is sourced from PubChem (CID 87093258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).