2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane

C13H22O2 — CID 54219619

IUPAC2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane
SMILESCC(C)=CCCC(C)=CCOCC1CO1
InChIInChI=1S/C13H22O2/c1-11(2)5-4-6-12(3)7-8-14-9-13-10-15-13/h5,7,13H,4,6,8-10H2,1-3H3
InChIKeyQBQKOBUUPXWVSE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.09
Rot. Bonds7

About 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane

2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane (PubChem CID 54219619) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane
PubChem CID54219619
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane
SMILESCC(C)=CCCC(C)=CCOCC1CO1
InChIInChI=1S/C13H22O2/c1-11(2)5-4-6-12(3)7-8-14-9-13-10-15-13/h5,7,13H,4,6,8-10H2,1-3H3
InChIKeyQBQKOBUUPXWVSE-UHFFFAOYSA-N
XLogP3.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane (CID 54219619) is 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane is CC(C)=CCCC(C)=CCOCC1CO1.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane?
The InChIKey is QBQKOBUUPXWVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)5-4-6-12(3)7-8-14-9-13-10-15-13/h5,7,13H,4,6,8-10H2,1-3H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane?
2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane has a molecular weight of 210.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienoxymethyl)oxirane is sourced from PubChem (CID 54219619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).