2-[(E)-3-methylhept-2-en-6-ynoxy]oxane

C13H20O2 — CID 135041902

IUPAC2-[(E)-3-methylhept-2-en-6-ynoxy]oxane
SMILESC#CCC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C13H20O2/c1-3-4-7-12(2)9-11-15-13-8-5-6-10-14-13/h1,9,13H,4-8,10-11H2,2H3/b12-9+
InChIKeyADORWZDDKXYUQK-FMIVXFBMSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds5

About 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane

2-[(E)-3-methylhept-2-en-6-ynoxy]oxane (PubChem CID 135041902) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane.

Molecular Properties

Compound Name2-[(E)-3-methylhept-2-en-6-ynoxy]oxane
PubChem CID135041902
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(E)-3-methylhept-2-en-6-ynoxy]oxane
SMILESC#CCC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C13H20O2/c1-3-4-7-12(2)9-11-15-13-8-5-6-10-14-13/h1,9,13H,4-8,10-11H2,2H3/b12-9+
InChIKeyADORWZDDKXYUQK-FMIVXFBMSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane?
The IUPAC name of 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane (CID 135041902) is 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane.
What is the SMILES notation for 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane?
The canonical SMILES for 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane is C#CCC/C(C)=C/COC1CCCCO1.
What is the InChIKey of 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane?
The InChIKey is ADORWZDDKXYUQK-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-7-12(2)9-11-15-13-8-5-6-10-14-13/h1,9,13H,4-8,10-11H2,2H3/b12-9+.
What are the key properties of 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane?
2-[(E)-3-methylhept-2-en-6-ynoxy]oxane has a molecular weight of 208.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methylhept-2-en-6-ynoxy]oxane is sourced from PubChem (CID 135041902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).