5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene

C13H20O — CID 11217759

IUPAC5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene
SMILESC#CC(CC=C)(CC(C)(C)C=C)OC
InChIInChI=1S/C13H20O/c1-7-10-13(9-3,14-6)11-12(4,5)8-2/h3,7-8H,1-2,10-11H2,4-6H3
InChIKeyUEMHSZQGMSCBJM-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.18
Rot. Bonds6

About 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene

5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene (PubChem CID 11217759) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene.

Molecular Properties

Compound Name5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene
PubChem CID11217759
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene
SMILESC#CC(CC=C)(CC(C)(C)C=C)OC
InChIInChI=1S/C13H20O/c1-7-10-13(9-3,14-6)11-12(4,5)8-2/h3,7-8H,1-2,10-11H2,4-6H3
InChIKeyUEMHSZQGMSCBJM-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.18
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 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene?
The IUPAC name of 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene (CID 11217759) is 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene.
What is the SMILES notation for 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene?
The canonical SMILES for 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene is C#CC(CC=C)(CC(C)(C)C=C)OC.
What is the InChIKey of 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene?
The InChIKey is UEMHSZQGMSCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-7-10-13(9-3,14-6)11-12(4,5)8-2/h3,7-8H,1-2,10-11H2,4-6H3.
What are the key properties of 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene?
5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene has a molecular weight of 192.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-methoxy-3,3-dimethylocta-1,7-diene is sourced from PubChem (CID 11217759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).