7-methoxyhepta-1,4,5-triene

C8H12O — CID 11040698

IUPAC7-methoxyhepta-1,4,5-triene
SMILESC=CCC=C=CCOC
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8-9-2/h3,5,7H,1,4,8H2,2H3
InChIKeyNQAAJZPFMGPGEI-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.92
Rot. Bonds4

About 7-methoxyhepta-1,4,5-triene

7-methoxyhepta-1,4,5-triene (PubChem CID 11040698) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 7-methoxyhepta-1,4,5-triene.

Molecular Properties

Compound Name7-methoxyhepta-1,4,5-triene
PubChem CID11040698
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name7-methoxyhepta-1,4,5-triene
SMILESC=CCC=C=CCOC
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8-9-2/h3,5,7H,1,4,8H2,2H3
InChIKeyNQAAJZPFMGPGEI-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxyhepta-1,4,5-triene?
The IUPAC name of 7-methoxyhepta-1,4,5-triene (CID 11040698) is 7-methoxyhepta-1,4,5-triene.
What is the SMILES notation for 7-methoxyhepta-1,4,5-triene?
The canonical SMILES for 7-methoxyhepta-1,4,5-triene is C=CCC=C=CCOC.
What is the InChIKey of 7-methoxyhepta-1,4,5-triene?
The InChIKey is NQAAJZPFMGPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-6-7-8-9-2/h3,5,7H,1,4,8H2,2H3.
What are the key properties of 7-methoxyhepta-1,4,5-triene?
7-methoxyhepta-1,4,5-triene has a molecular weight of 124.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyhepta-1,4,5-triene is sourced from PubChem (CID 11040698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).