3-methoxy-3,7-dimethyloct-1-yne

C11H20O — CID 154309432

IUPAC3-methoxy-3,7-dimethyloct-1-yne
SMILESC#CC(C)(CCCC(C)C)OC
InChIInChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,10H,7-9H2,2-5H3
InChIKeyOEJUORSIDAYXRV-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.85
Rot. Bonds5

About 3-methoxy-3,7-dimethyloct-1-yne

3-methoxy-3,7-dimethyloct-1-yne (PubChem CID 154309432) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-methoxy-3,7-dimethyloct-1-yne.

Molecular Properties

Compound Name3-methoxy-3,7-dimethyloct-1-yne
PubChem CID154309432
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-methoxy-3,7-dimethyloct-1-yne
SMILESC#CC(C)(CCCC(C)C)OC
InChIInChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,10H,7-9H2,2-5H3
InChIKeyOEJUORSIDAYXRV-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxy-3,7-dimethyloct-1-yne?
The IUPAC name of 3-methoxy-3,7-dimethyloct-1-yne (CID 154309432) is 3-methoxy-3,7-dimethyloct-1-yne.
What is the SMILES notation for 3-methoxy-3,7-dimethyloct-1-yne?
The canonical SMILES for 3-methoxy-3,7-dimethyloct-1-yne is C#CC(C)(CCCC(C)C)OC.
What is the InChIKey of 3-methoxy-3,7-dimethyloct-1-yne?
The InChIKey is OEJUORSIDAYXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,10H,7-9H2,2-5H3.
What are the key properties of 3-methoxy-3,7-dimethyloct-1-yne?
3-methoxy-3,7-dimethyloct-1-yne has a molecular weight of 168.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3,7-dimethyloct-1-yne is sourced from PubChem (CID 154309432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).