7-methoxy-3,7-dimethyloct-1-en-5-yne

C11H18O — CID 121218317

IUPAC7-methoxy-3,7-dimethyloct-1-en-5-yne
SMILESC=CC(C)CC#CC(C)(C)OC
InChIInChI=1S/C11H18O/c1-6-10(2)8-7-9-11(3,4)12-5/h6,10H,1,8H2,2-5H3
InChIKeyIBMNBAGFBCCUDF-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.63
Rot. Bonds3

About 7-methoxy-3,7-dimethyloct-1-en-5-yne

7-methoxy-3,7-dimethyloct-1-en-5-yne (PubChem CID 121218317) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 7-methoxy-3,7-dimethyloct-1-en-5-yne.

Molecular Properties

Compound Name7-methoxy-3,7-dimethyloct-1-en-5-yne
PubChem CID121218317
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name7-methoxy-3,7-dimethyloct-1-en-5-yne
SMILESC=CC(C)CC#CC(C)(C)OC
InChIInChI=1S/C11H18O/c1-6-10(2)8-7-9-11(3,4)12-5/h6,10H,1,8H2,2-5H3
InChIKeyIBMNBAGFBCCUDF-UHFFFAOYSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-methoxy-3,7-dimethyloct-1-en-5-yne?
The IUPAC name of 7-methoxy-3,7-dimethyloct-1-en-5-yne (CID 121218317) is 7-methoxy-3,7-dimethyloct-1-en-5-yne.
What is the SMILES notation for 7-methoxy-3,7-dimethyloct-1-en-5-yne?
The canonical SMILES for 7-methoxy-3,7-dimethyloct-1-en-5-yne is C=CC(C)CC#CC(C)(C)OC.
What is the InChIKey of 7-methoxy-3,7-dimethyloct-1-en-5-yne?
The InChIKey is IBMNBAGFBCCUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-10(2)8-7-9-11(3,4)12-5/h6,10H,1,8H2,2-5H3.
What are the key properties of 7-methoxy-3,7-dimethyloct-1-en-5-yne?
7-methoxy-3,7-dimethyloct-1-en-5-yne has a molecular weight of 166.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,7-dimethyloct-1-en-5-yne is sourced from PubChem (CID 121218317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).