6-iminoocta-2,4-dienal

C8H11NO — CID 142648191

IUPAC6-iminoocta-2,4-dienal
SMILES[H]/N=C(/C=CC=CC=O)CC
InChIInChI=1S/C8H11NO/c1-2-8(9)6-4-3-5-7-10/h3-7,9H,2H2,1H3/b5-3?,6-4?,9-8+
InChIKeyQJKUYAPIOFOKBF-JKPVZQIXSA-N
MW137.18 g/mol
LogP1.73
Rot. Bonds4

About 6-iminoocta-2,4-dienal

6-iminoocta-2,4-dienal (PubChem CID 142648191) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 6-iminoocta-2,4-dienal.

Molecular Properties

Compound Name6-iminoocta-2,4-dienal
PubChem CID142648191
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name6-iminoocta-2,4-dienal
SMILES[H]/N=C(/C=CC=CC=O)CC
InChIInChI=1S/C8H11NO/c1-2-8(9)6-4-3-5-7-10/h3-7,9H,2H2,1H3/b5-3?,6-4?,9-8+
InChIKeyQJKUYAPIOFOKBF-JKPVZQIXSA-N
XLogP1.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.73
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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Related Compounds

(Z)-hept-3-ene-2,5-diimine
CID 143456495
6-oxohepta-2,4-dienal
CID 54295604
(E)-5-methylhept-4-en-3-imine
CID 123846053
hexa-2,4-dienal;hex-4-en-3-one
CID 173273748
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
N-oxopropanimidamide
CID 174117199
N,N-dimethylformamide;propanimidamide;hydrochloride
CID 160949006
2-iminohexadecanal
CID 142761147
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
but-2-enedial;copper
CID 174314977

Frequently Asked Questions

What is the IUPAC name of 6-iminoocta-2,4-dienal?
The IUPAC name of 6-iminoocta-2,4-dienal (CID 142648191) is 6-iminoocta-2,4-dienal.
What is the SMILES notation for 6-iminoocta-2,4-dienal?
The canonical SMILES for 6-iminoocta-2,4-dienal is [H]/N=C(/C=CC=CC=O)CC.
What is the InChIKey of 6-iminoocta-2,4-dienal?
The InChIKey is QJKUYAPIOFOKBF-JKPVZQIXSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-8(9)6-4-3-5-7-10/h3-7,9H,2H2,1H3/b5-3?,6-4?,9-8+.
What are the key properties of 6-iminoocta-2,4-dienal?
6-iminoocta-2,4-dienal has a molecular weight of 137.18 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminoocta-2,4-dienal is sourced from PubChem (CID 142648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).