4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane

C13H23NO — CID 90061164

IUPAC4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane
SMILESCOCC/C=C\C=C\C1CCCNCC1
InChIInChI=1S/C13H23NO/c1-15-12-5-3-2-4-7-13-8-6-10-14-11-9-13/h2-4,7,13-14H,5-6,8-12H2,1H3/b3-2-,7-4+
InChIKeyQNKQLLXXMPTLNJ-UDJLOATDSA-N
MW209.33 g/mol
LogP2.53
Rot. Bonds5

About 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane

4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane (PubChem CID 90061164) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane.

Molecular Properties

Compound Name4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane
PubChem CID90061164
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane
SMILESCOCC/C=C\C=C\C1CCCNCC1
InChIInChI=1S/C13H23NO/c1-15-12-5-3-2-4-7-13-8-6-10-14-11-9-13/h2-4,7,13-14H,5-6,8-12H2,1H3/b3-2-,7-4+
InChIKeyQNKQLLXXMPTLNJ-UDJLOATDSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane?
The IUPAC name of 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane (CID 90061164) is 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane.
What is the SMILES notation for 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane?
The canonical SMILES for 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane is COCC/C=C\C=C\C1CCCNCC1.
What is the InChIKey of 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane?
The InChIKey is QNKQLLXXMPTLNJ-UDJLOATDSA-N. The full InChI is InChI=1S/C13H23NO/c1-15-12-5-3-2-4-7-13-8-6-10-14-11-9-13/h2-4,7,13-14H,5-6,8-12H2,1H3/b3-2-,7-4+.
What are the key properties of 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane?
4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane has a molecular weight of 209.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-6-methoxyhexa-1,3-dienyl]azepane is sourced from PubChem (CID 90061164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).