(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene

C11H18O — CID 12527670

IUPAC(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene
SMILESCO/C=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C11H18O/c1-10(2)6-7-11(3,4)8-9-12-5/h7-9H,1-5H3/b9-8+
InChIKeyNJKGGCZMBKFAQL-CMDGGOBGSA-N
MW166.26 g/mol
LogP3.29
Rot. Bonds3

About (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene

(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene (PubChem CID 12527670) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene.

Molecular Properties

Compound Name(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene
PubChem CID12527670
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene
SMILESCO/C=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C11H18O/c1-10(2)6-7-11(3,4)8-9-12-5/h7-9H,1-5H3/b9-8+
InChIKeyNJKGGCZMBKFAQL-CMDGGOBGSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene?
The IUPAC name of (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene (CID 12527670) is (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene.
What is the SMILES notation for (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene?
The canonical SMILES for (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene is CO/C=C/C(C)(C)C=C=C(C)C.
What is the InChIKey of (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene?
The InChIKey is NJKGGCZMBKFAQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)6-7-11(3,4)8-9-12-5/h7-9H,1-5H3/b9-8+.
What are the key properties of (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene?
(1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene has a molecular weight of 166.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxy-3,3,6-trimethylhepta-1,4,5-triene is sourced from PubChem (CID 12527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).