(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal

C11H16N2O — CID 58021123

IUPAC(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal
SMILESC=C(/C=N/C)/C=C(/C=N/C)CCC=O
InChIInChI=1S/C11H16N2O/c1-10(8-12-2)7-11(9-13-3)5-4-6-14/h6-9H,1,4-5H2,2-3H3/b11-7+,12-8+,13-9+
InChIKeyOXJUUDDTLCWCCG-UQYOVKQCSA-N
MW192.26 g/mol
LogP1.85
Rot. Bonds6

About (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal

(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal (PubChem CID 58021123) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal.

Molecular Properties

Compound Name(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal
PubChem CID58021123
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal
SMILESC=C(/C=N/C)/C=C(/C=N/C)CCC=O
InChIInChI=1S/C11H16N2O/c1-10(8-12-2)7-11(9-13-3)5-4-6-14/h6-9H,1,4-5H2,2-3H3/b11-7+,12-8+,13-9+
InChIKeyOXJUUDDTLCWCCG-UQYOVKQCSA-N
XLogP1.85
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal?
The IUPAC name of (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal (CID 58021123) is (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal.
What is the SMILES notation for (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal?
The canonical SMILES for (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal is C=C(/C=N/C)/C=C(/C=N/C)CCC=O.
What is the InChIKey of (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal?
The InChIKey is OXJUUDDTLCWCCG-UQYOVKQCSA-N. The full InChI is InChI=1S/C11H16N2O/c1-10(8-12-2)7-11(9-13-3)5-4-6-14/h6-9H,1,4-5H2,2-3H3/b11-7+,12-8+,13-9+.
What are the key properties of (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal?
(4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal has a molecular weight of 192.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4,6-bis(methyliminomethyl)hepta-4,6-dienal is sourced from PubChem (CID 58021123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).