2-[(4-but-3-enoxyphenoxy)methyl]oxirane

C13H16O3 — CID 57158633

IUPAC2-[(4-but-3-enoxyphenoxy)methyl]oxirane
SMILESC=CCCOc1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H16O3/c1-2-3-8-14-11-4-6-12(7-5-11)15-9-13-10-16-13/h2,4-7,13H,1,3,8-10H2
InChIKeyYIBKDYMKPCRHDK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.42
Rot. Bonds7

About 2-[(4-but-3-enoxyphenoxy)methyl]oxirane

2-[(4-but-3-enoxyphenoxy)methyl]oxirane (PubChem CID 57158633) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(4-but-3-enoxyphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(4-but-3-enoxyphenoxy)methyl]oxirane
PubChem CID57158633
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[(4-but-3-enoxyphenoxy)methyl]oxirane
SMILESC=CCCOc1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H16O3/c1-2-3-8-14-11-4-6-12(7-5-11)15-9-13-10-16-13/h2,4-7,13H,1,3,8-10H2
InChIKeyYIBKDYMKPCRHDK-UHFFFAOYSA-N
XLogP2.42
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
2-(4-but-3-enoxyphenyl)-1,3-dioxolane
CID 134895212
CID 59015330
CID 59015330
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
ethene;2-(phenoxymethyl)oxirane
CID 135283522
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enoxyphenoxy)methyl]oxirane?
The IUPAC name of 2-[(4-but-3-enoxyphenoxy)methyl]oxirane (CID 57158633) is 2-[(4-but-3-enoxyphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(4-but-3-enoxyphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(4-but-3-enoxyphenoxy)methyl]oxirane is C=CCCOc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[(4-but-3-enoxyphenoxy)methyl]oxirane?
The InChIKey is YIBKDYMKPCRHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-8-14-11-4-6-12(7-5-11)15-9-13-10-16-13/h2,4-7,13H,1,3,8-10H2.
What are the key properties of 2-[(4-but-3-enoxyphenoxy)methyl]oxirane?
2-[(4-but-3-enoxyphenoxy)methyl]oxirane has a molecular weight of 220.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enoxyphenoxy)methyl]oxirane is sourced from PubChem (CID 57158633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).