but-1-ene;2-(phenoxymethyl)oxirane

C13H18O2 — CID 142029605

IUPACbut-1-ene;2-(phenoxymethyl)oxirane
SMILESC=CCC.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O2.C4H8/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-4-2/h1-5,9H,6-7H2;3H,1,4H2,2H3
InChIKeyUBVOCYRBQVXELZ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.05
Rot. Bonds4

About but-1-ene;2-(phenoxymethyl)oxirane

but-1-ene;2-(phenoxymethyl)oxirane (PubChem CID 142029605) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is but-1-ene;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Namebut-1-ene;2-(phenoxymethyl)oxirane
PubChem CID142029605
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namebut-1-ene;2-(phenoxymethyl)oxirane
SMILESC=CCC.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O2.C4H8/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-4-2/h1-5,9H,6-7H2;3H,1,4H2,2H3
InChIKeyUBVOCYRBQVXELZ-UHFFFAOYSA-N
XLogP3.05
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.05
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'}

Analyze but-1-ene;2-(phenoxymethyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
CID 159331951
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
ethoxybenzene;2-ethyloxirane
CID 160565923
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-(phenoxymethyl)oxirane?
The IUPAC name of but-1-ene;2-(phenoxymethyl)oxirane (CID 142029605) is but-1-ene;2-(phenoxymethyl)oxirane.
What is the SMILES notation for but-1-ene;2-(phenoxymethyl)oxirane?
The canonical SMILES for but-1-ene;2-(phenoxymethyl)oxirane is C=CCC.c1ccc(OCC2CO2)cc1.
What is the InChIKey of but-1-ene;2-(phenoxymethyl)oxirane?
The InChIKey is UBVOCYRBQVXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C4H8/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-4-2/h1-5,9H,6-7H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;2-(phenoxymethyl)oxirane?
but-1-ene;2-(phenoxymethyl)oxirane has a molecular weight of 206.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 142029605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).