2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane

C13H20O2 — CID 123663530

IUPAC2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane
SMILESCC=C(C)C(C)C=CC=COCC1CO1
InChIInChI=1S/C13H20O2/c1-4-11(2)12(3)7-5-6-8-14-9-13-10-15-13/h4-8,12-13H,9-10H2,1-3H3
InChIKeyOROAHWGDJHAKSH-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds6

About 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane

2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane (PubChem CID 123663530) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane.

Molecular Properties

Compound Name2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane
PubChem CID123663530
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane
SMILESCC=C(C)C(C)C=CC=COCC1CO1
InChIInChI=1S/C13H20O2/c1-4-11(2)12(3)7-5-6-8-14-9-13-10-15-13/h4-8,12-13H,9-10H2,1-3H3
InChIKeyOROAHWGDJHAKSH-UHFFFAOYSA-N
XLogP3.07
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane?
The IUPAC name of 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane (CID 123663530) is 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane.
What is the SMILES notation for 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane?
The canonical SMILES for 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane is CC=C(C)C(C)C=CC=COCC1CO1.
What is the InChIKey of 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane?
The InChIKey is OROAHWGDJHAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-11(2)12(3)7-5-6-8-14-9-13-10-15-13/h4-8,12-13H,9-10H2,1-3H3.
What are the key properties of 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane?
2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane has a molecular weight of 208.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylocta-1,3,6-trienoxymethyl)oxirane is sourced from PubChem (CID 123663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).