2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane

C10H12O2 — CID 90248514

IUPAC2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane
SMILESC1=CC=C(OCC2CO2)CC=C1
InChIInChI=1S/C10H12O2/c1-2-4-6-9(5-3-1)11-7-10-8-12-10/h1-5,10H,6-8H2
InChIKeyRPVDABPSIIZOER-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.80
Rot. Bonds3

About 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane

2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane (PubChem CID 90248514) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane.

Molecular Properties

Compound Name2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane
PubChem CID90248514
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane
SMILESC1=CC=C(OCC2CO2)CC=C1
InChIInChI=1S/C10H12O2/c1-2-4-6-9(5-3-1)11-7-10-8-12-10/h1-5,10H,6-8H2
InChIKeyRPVDABPSIIZOER-UHFFFAOYSA-N
XLogP1.80
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane?
The IUPAC name of 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane (CID 90248514) is 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane.
What is the SMILES notation for 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane?
The canonical SMILES for 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane is C1=CC=C(OCC2CO2)CC=C1.
What is the InChIKey of 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane?
The InChIKey is RPVDABPSIIZOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-4-6-9(5-3-1)11-7-10-8-12-10/h1-5,10H,6-8H2.
What are the key properties of 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane?
2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane has a molecular weight of 164.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepta-1,3,5-trien-1-yloxymethyl)oxirane is sourced from PubChem (CID 90248514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).