(3E)-octa-1,3-dien-1-imine

C8H13N — CID 173211592

IUPAC(3E)-octa-1,3-dien-1-imine
SMILESCCCC/C=C/C=C=N
InChIInChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h5-7,9H,2-4H2,1H3/b6-5+
InChIKeyJTTNXVYWDZPRTO-AATRIKPKSA-N
MW123.20 g/mol
LogP2.54
Rot. Bonds4

About (3E)-octa-1,3-dien-1-imine

(3E)-octa-1,3-dien-1-imine (PubChem CID 173211592) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3E)-octa-1,3-dien-1-imine.

Molecular Properties

Compound Name(3E)-octa-1,3-dien-1-imine
PubChem CID173211592
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3E)-octa-1,3-dien-1-imine
SMILESCCCC/C=C/C=C=N
InChIInChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h5-7,9H,2-4H2,1H3/b6-5+
InChIKeyJTTNXVYWDZPRTO-AATRIKPKSA-N
XLogP2.54
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 ≤ 52.54
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;octa-1,3-dien-1-imine
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(5E,9E)-nonacosa-5,9-diene
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(Z)-tricos-11-ene
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Frequently Asked Questions

What is the IUPAC name of (3E)-octa-1,3-dien-1-imine?
The IUPAC name of (3E)-octa-1,3-dien-1-imine (CID 173211592) is (3E)-octa-1,3-dien-1-imine.
What is the SMILES notation for (3E)-octa-1,3-dien-1-imine?
The canonical SMILES for (3E)-octa-1,3-dien-1-imine is CCCC/C=C/C=C=N.
What is the InChIKey of (3E)-octa-1,3-dien-1-imine?
The InChIKey is JTTNXVYWDZPRTO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h5-7,9H,2-4H2,1H3/b6-5+.
What are the key properties of (3E)-octa-1,3-dien-1-imine?
(3E)-octa-1,3-dien-1-imine has a molecular weight of 123.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-octa-1,3-dien-1-imine is sourced from PubChem (CID 173211592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).