2,7-dimethoxy-2,7-dimethylocta-3,5-diyne

C12H18O2 — CID 14175237

IUPAC2,7-dimethoxy-2,7-dimethylocta-3,5-diyne
SMILESCOC(C)(C)C#CC#CC(C)(C)OC
InChIInChI=1S/C12H18O2/c1-11(2,13-5)9-7-8-10-12(3,4)14-6/h1-6H3
InChIKeyGHNXJCHGTBSHLV-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.84
Rot. Bonds2

About 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne

2,7-dimethoxy-2,7-dimethylocta-3,5-diyne (PubChem CID 14175237) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne.

Molecular Properties

Compound Name2,7-dimethoxy-2,7-dimethylocta-3,5-diyne
PubChem CID14175237
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,7-dimethoxy-2,7-dimethylocta-3,5-diyne
SMILESCOC(C)(C)C#CC#CC(C)(C)OC
InChIInChI=1S/C12H18O2/c1-11(2,13-5)9-7-8-10-12(3,4)14-6/h1-6H3
InChIKeyGHNXJCHGTBSHLV-UHFFFAOYSA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne?
The IUPAC name of 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne (CID 14175237) is 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne.
What is the SMILES notation for 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne?
The canonical SMILES for 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne is COC(C)(C)C#CC#CC(C)(C)OC.
What is the InChIKey of 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne?
The InChIKey is GHNXJCHGTBSHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2,13-5)9-7-8-10-12(3,4)14-6/h1-6H3.
What are the key properties of 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne?
2,7-dimethoxy-2,7-dimethylocta-3,5-diyne has a molecular weight of 194.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-2,7-dimethylocta-3,5-diyne is sourced from PubChem (CID 14175237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).