1-methoxyhexa-1,3,5-triene

C7H10O — CID 85271706

IUPAC1-methoxyhexa-1,3,5-triene
SMILESC=CC=CC=COC
InChIInChI=1S/C7H10O/c1-3-4-5-6-7-8-2/h3-7H,1H2,2H3
InChIKeyFZXAQYHGADCEAC-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.89
Rot. Bonds3

About 1-methoxyhexa-1,3,5-triene

1-methoxyhexa-1,3,5-triene (PubChem CID 85271706) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 1-methoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name1-methoxyhexa-1,3,5-triene
PubChem CID85271706
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name1-methoxyhexa-1,3,5-triene
SMILESC=CC=CC=COC
InChIInChI=1S/C7H10O/c1-3-4-5-6-7-8-2/h3-7H,1H2,2H3
InChIKeyFZXAQYHGADCEAC-UHFFFAOYSA-N
XLogP1.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyhexa-1,3,5-triene?
The IUPAC name of 1-methoxyhexa-1,3,5-triene (CID 85271706) is 1-methoxyhexa-1,3,5-triene.
What is the SMILES notation for 1-methoxyhexa-1,3,5-triene?
The canonical SMILES for 1-methoxyhexa-1,3,5-triene is C=CC=CC=COC.
What is the InChIKey of 1-methoxyhexa-1,3,5-triene?
The InChIKey is FZXAQYHGADCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-4-5-6-7-8-2/h3-7H,1H2,2H3.
What are the key properties of 1-methoxyhexa-1,3,5-triene?
1-methoxyhexa-1,3,5-triene has a molecular weight of 110.16 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhexa-1,3,5-triene is sourced from PubChem (CID 85271706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).