1-methoxy-3,7-dimethylocta-1,3,6-triene

C11H18O — CID 54516095

IUPAC1-methoxy-3,7-dimethylocta-1,3,6-triene
SMILESCOC=CC(C)=CCC=C(C)C
InChIInChI=1S/C11H18O/c1-10(2)6-5-7-11(3)8-9-12-4/h6-9H,5H2,1-4H3
InChIKeyYMNFVXLZEWHHIF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.45
Rot. Bonds4

About 1-methoxy-3,7-dimethylocta-1,3,6-triene

1-methoxy-3,7-dimethylocta-1,3,6-triene (PubChem CID 54516095) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-methoxy-3,7-dimethylocta-1,3,6-triene.

Molecular Properties

Compound Name1-methoxy-3,7-dimethylocta-1,3,6-triene
PubChem CID54516095
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-methoxy-3,7-dimethylocta-1,3,6-triene
SMILESCOC=CC(C)=CCC=C(C)C
InChIInChI=1S/C11H18O/c1-10(2)6-5-7-11(3)8-9-12-4/h6-9H,5H2,1-4H3
InChIKeyYMNFVXLZEWHHIF-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-methoxy-3,7-dimethylocta-1,3,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,7-dimethylocta-1,3,6-triene?
The IUPAC name of 1-methoxy-3,7-dimethylocta-1,3,6-triene (CID 54516095) is 1-methoxy-3,7-dimethylocta-1,3,6-triene.
What is the SMILES notation for 1-methoxy-3,7-dimethylocta-1,3,6-triene?
The canonical SMILES for 1-methoxy-3,7-dimethylocta-1,3,6-triene is COC=CC(C)=CCC=C(C)C.
What is the InChIKey of 1-methoxy-3,7-dimethylocta-1,3,6-triene?
The InChIKey is YMNFVXLZEWHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)6-5-7-11(3)8-9-12-4/h6-9H,5H2,1-4H3.
What are the key properties of 1-methoxy-3,7-dimethylocta-1,3,6-triene?
1-methoxy-3,7-dimethylocta-1,3,6-triene has a molecular weight of 166.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,7-dimethylocta-1,3,6-triene is sourced from PubChem (CID 54516095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).