octa-2,6-dien-1-imine

C8H13N — CID 172654188

IUPACocta-2,6-dien-1-imine
SMILES[H]/N=C/C=CCCC=CC
InChIInChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h2-3,6-9H,4-5H2,1H3/b3-2?,7-6?,9-8+
InChIKeyZTPUDWQYMMAVHD-GMPRZFBYSA-N
MW123.20 g/mol
LogP2.55
Rot. Bonds4

About octa-2,6-dien-1-imine

octa-2,6-dien-1-imine (PubChem CID 172654188) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is octa-2,6-dien-1-imine.

Molecular Properties

Compound Nameocta-2,6-dien-1-imine
PubChem CID172654188
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Nameocta-2,6-dien-1-imine
SMILES[H]/N=C/C=CCCC=CC
InChIInChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h2-3,6-9H,4-5H2,1H3/b3-2?,7-6?,9-8+
InChIKeyZTPUDWQYMMAVHD-GMPRZFBYSA-N
XLogP2.55
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-2,6-dien-1-imine?
The IUPAC name of octa-2,6-dien-1-imine (CID 172654188) is octa-2,6-dien-1-imine.
What is the SMILES notation for octa-2,6-dien-1-imine?
The canonical SMILES for octa-2,6-dien-1-imine is [H]/N=C/C=CCCC=CC.
What is the InChIKey of octa-2,6-dien-1-imine?
The InChIKey is ZTPUDWQYMMAVHD-GMPRZFBYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h2-3,6-9H,4-5H2,1H3/b3-2?,7-6?,9-8+.
What are the key properties of octa-2,6-dien-1-imine?
octa-2,6-dien-1-imine has a molecular weight of 123.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,6-dien-1-imine is sourced from PubChem (CID 172654188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).