3,6-dimethoxy-3,6-dimethyloct-4-yne

C12H22O2 — CID 21349104

IUPAC3,6-dimethoxy-3,6-dimethyloct-4-yne
SMILESCCC(C)(C#CC(C)(CC)OC)OC
InChIInChI=1S/C12H22O2/c1-7-11(3,13-5)9-10-12(4,8-2)14-6/h7-8H2,1-6H3
InChIKeyNSMUZKKGOIHVJZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds4

About 3,6-dimethoxy-3,6-dimethyloct-4-yne

3,6-dimethoxy-3,6-dimethyloct-4-yne (PubChem CID 21349104) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,6-dimethoxy-3,6-dimethyloct-4-yne.

Molecular Properties

Compound Name3,6-dimethoxy-3,6-dimethyloct-4-yne
PubChem CID21349104
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,6-dimethoxy-3,6-dimethyloct-4-yne
SMILESCCC(C)(C#CC(C)(CC)OC)OC
InChIInChI=1S/C12H22O2/c1-7-11(3,13-5)9-10-12(4,8-2)14-6/h7-8H2,1-6H3
InChIKeyNSMUZKKGOIHVJZ-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
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 3,6-dimethoxy-3,6-dimethyloct-4-yne?
The IUPAC name of 3,6-dimethoxy-3,6-dimethyloct-4-yne (CID 21349104) is 3,6-dimethoxy-3,6-dimethyloct-4-yne.
What is the SMILES notation for 3,6-dimethoxy-3,6-dimethyloct-4-yne?
The canonical SMILES for 3,6-dimethoxy-3,6-dimethyloct-4-yne is CCC(C)(C#CC(C)(CC)OC)OC.
What is the InChIKey of 3,6-dimethoxy-3,6-dimethyloct-4-yne?
The InChIKey is NSMUZKKGOIHVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-11(3,13-5)9-10-12(4,8-2)14-6/h7-8H2,1-6H3.
What are the key properties of 3,6-dimethoxy-3,6-dimethyloct-4-yne?
3,6-dimethoxy-3,6-dimethyloct-4-yne has a molecular weight of 198.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-3,6-dimethyloct-4-yne is sourced from PubChem (CID 21349104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).