2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane

C16H16O2 — CID 142873935

IUPAC2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane
SMILESC=CCOc1ccccc1C1=C(CC2CO2)C=C1
InChIInChI=1S/C16H16O2/c1-2-9-17-16-6-4-3-5-15(16)14-8-7-12(14)10-13-11-18-13/h2-8,13H,1,9-11H2
InChIKeyUBDREPADEOUFIZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.36
Rot. Bonds6

About 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane

2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane (PubChem CID 142873935) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane
PubChem CID142873935
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane
SMILESC=CCOc1ccccc1C1=C(CC2CO2)C=C1
InChIInChI=1S/C16H16O2/c1-2-9-17-16-6-4-3-5-15(16)14-8-7-12(14)10-13-11-18-13/h2-8,13H,1,9-11H2
InChIKeyUBDREPADEOUFIZ-UHFFFAOYSA-N
XLogP3.36
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.36
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-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane?
The IUPAC name of 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane (CID 142873935) is 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane.
What is the SMILES notation for 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane?
The canonical SMILES for 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane is C=CCOc1ccccc1C1=C(CC2CO2)C=C1.
What is the InChIKey of 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane?
The InChIKey is UBDREPADEOUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-2-9-17-16-6-4-3-5-15(16)14-8-7-12(14)10-13-11-18-13/h2-8,13H,1,9-11H2.
What are the key properties of 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane?
2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane has a molecular weight of 240.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-prop-2-enoxyphenyl)cyclobuta-1,3-dien-1-yl]methyl]oxirane is sourced from PubChem (CID 142873935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).