(1E)-1-methoxyhepta-1,6-diene

C8H14O — CID 19739385

IUPAC(1E)-1-methoxyhepta-1,6-diene
SMILESC=CCCC/C=C/OC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3,7-8H,1,4-6H2,2H3/b8-7+
InChIKeyHWVHQAAKUXYHRA-BQYQJAHWSA-N
MW126.20 g/mol
LogP2.50
Rot. Bonds5

About (1E)-1-methoxyhepta-1,6-diene

(1E)-1-methoxyhepta-1,6-diene (PubChem CID 19739385) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (1E)-1-methoxyhepta-1,6-diene.

Molecular Properties

Compound Name(1E)-1-methoxyhepta-1,6-diene
PubChem CID19739385
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(1E)-1-methoxyhepta-1,6-diene
SMILESC=CCCC/C=C/OC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3,7-8H,1,4-6H2,2H3/b8-7+
InChIKeyHWVHQAAKUXYHRA-BQYQJAHWSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxyhepta-1,6-diene?
The IUPAC name of (1E)-1-methoxyhepta-1,6-diene (CID 19739385) is (1E)-1-methoxyhepta-1,6-diene.
What is the SMILES notation for (1E)-1-methoxyhepta-1,6-diene?
The canonical SMILES for (1E)-1-methoxyhepta-1,6-diene is C=CCCC/C=C/OC.
What is the InChIKey of (1E)-1-methoxyhepta-1,6-diene?
The InChIKey is HWVHQAAKUXYHRA-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3,7-8H,1,4-6H2,2H3/b8-7+.
What are the key properties of (1E)-1-methoxyhepta-1,6-diene?
(1E)-1-methoxyhepta-1,6-diene has a molecular weight of 126.20 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxyhepta-1,6-diene is sourced from PubChem (CID 19739385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).