2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane

C14H18O2 — CID 101312435

IUPAC2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane
SMILESC=CCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C14H18O2/c1-3-4-6-12-7-5-8-13(9-12)15-10-14(2)11-16-14/h3,5,7-9H,1,4,6,10-11H2,2H3
InChIKeyVVIXXUGIRYGNHD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.97
Rot. Bonds6

About 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane

2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane (PubChem CID 101312435) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane
PubChem CID101312435
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane
SMILESC=CCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C14H18O2/c1-3-4-6-12-7-5-8-13(9-12)15-10-14(2)11-16-14/h3,5,7-9H,1,4,6,10-11H2,2H3
InChIKeyVVIXXUGIRYGNHD-UHFFFAOYSA-N
XLogP2.97
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane?
The IUPAC name of 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane (CID 101312435) is 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane.
What is the SMILES notation for 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane?
The canonical SMILES for 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane is C=CCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane?
The InChIKey is VVIXXUGIRYGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-6-12-7-5-8-13(9-12)15-10-14(2)11-16-14/h3,5,7-9H,1,4,6,10-11H2,2H3.
What are the key properties of 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane?
2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane has a molecular weight of 218.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane is sourced from PubChem (CID 101312435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).