8-imino-2-methylocta-2,4,6-trienal

C9H11NO — CID 123891481

IUPAC8-imino-2-methylocta-2,4,6-trienal
SMILES[H]/N=C/C=CC=CC=C(C)C=O
InChIInChI=1S/C9H11NO/c1-9(8-11)6-4-2-3-5-7-10/h2-8,10H,1H3/b4-2?,5-3?,9-6?,10-7+
InChIKeyCBYFYNZHPAOTLP-FZSJHDBFSA-N
MW149.19 g/mol
LogP1.89
Rot. Bonds4

About 8-imino-2-methylocta-2,4,6-trienal

8-imino-2-methylocta-2,4,6-trienal (PubChem CID 123891481) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 8-imino-2-methylocta-2,4,6-trienal.

Molecular Properties

Compound Name8-imino-2-methylocta-2,4,6-trienal
PubChem CID123891481
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name8-imino-2-methylocta-2,4,6-trienal
SMILES[H]/N=C/C=CC=CC=C(C)C=O
InChIInChI=1S/C9H11NO/c1-9(8-11)6-4-2-3-5-7-10/h2-8,10H,1H3/b4-2?,5-3?,9-6?,10-7+
InChIKeyCBYFYNZHPAOTLP-FZSJHDBFSA-N
XLogP1.89
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-imino-2-methylocta-2,4,6-trienal?
The IUPAC name of 8-imino-2-methylocta-2,4,6-trienal (CID 123891481) is 8-imino-2-methylocta-2,4,6-trienal.
What is the SMILES notation for 8-imino-2-methylocta-2,4,6-trienal?
The canonical SMILES for 8-imino-2-methylocta-2,4,6-trienal is [H]/N=C/C=CC=CC=C(C)C=O.
What is the InChIKey of 8-imino-2-methylocta-2,4,6-trienal?
The InChIKey is CBYFYNZHPAOTLP-FZSJHDBFSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(8-11)6-4-2-3-5-7-10/h2-8,10H,1H3/b4-2?,5-3?,9-6?,10-7+.
What are the key properties of 8-imino-2-methylocta-2,4,6-trienal?
8-imino-2-methylocta-2,4,6-trienal has a molecular weight of 149.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-2-methylocta-2,4,6-trienal is sourced from PubChem (CID 123891481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).