8-propan-2-yliminoocta-3,5,6-trienal

C11H15NO — CID 91282011

IUPAC8-propan-2-yliminoocta-3,5,6-trienal
SMILESCC(C)/N=C/C=C=CC=CCC=O
InChIInChI=1S/C11H15NO/c1-11(2)12-9-7-5-3-4-6-8-10-13/h3-4,6-7,9-11H,8H2,1-2H3/b6-4?,12-9+
InChIKeyFZFPBOHGSDGNBY-GLNVPWRBSA-N
MW177.25 g/mol
LogP2.32
Rot. Bonds5

About 8-propan-2-yliminoocta-3,5,6-trienal

8-propan-2-yliminoocta-3,5,6-trienal (PubChem CID 91282011) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 8-propan-2-yliminoocta-3,5,6-trienal.

Molecular Properties

Compound Name8-propan-2-yliminoocta-3,5,6-trienal
PubChem CID91282011
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name8-propan-2-yliminoocta-3,5,6-trienal
SMILESCC(C)/N=C/C=C=CC=CCC=O
InChIInChI=1S/C11H15NO/c1-11(2)12-9-7-5-3-4-6-8-10-13/h3-4,6-7,9-11H,8H2,1-2H3/b6-4?,12-9+
InChIKeyFZFPBOHGSDGNBY-GLNVPWRBSA-N
XLogP2.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(Z)-3-ethenyl-5-methyliminopent-3-enal
CID 88961130
(Z)-5-propan-2-yliminopent-3-enal
CID 90771683
(Z)-5-ethyliminopent-3-enal
CID 90848161
6-Ethyliminohex-4-enal
CID 91202074
2-Ethyliminohex-3-enal
CID 91525888
2-[[(Z)-pent-3-en-2-ylidene]amino]propanal
CID 123822724
2H-azepine-2-carbaldehyde
CID 142872852
(3Z)-3-(methyliminomethyl)hexa-3,5-dienal
CID 143147879
(3E)-4-methanimidoyl-2-methyliminohexa-3,5-dienal
CID 143189898
(Z)-2-ethyliminohex-3-enal
CID 143817160
7-Methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde
CID 163999203
2H-azepine-2-carbaldehyde;hydron
CID 174271415

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yliminoocta-3,5,6-trienal?
The IUPAC name of 8-propan-2-yliminoocta-3,5,6-trienal (CID 91282011) is 8-propan-2-yliminoocta-3,5,6-trienal.
What is the SMILES notation for 8-propan-2-yliminoocta-3,5,6-trienal?
The canonical SMILES for 8-propan-2-yliminoocta-3,5,6-trienal is CC(C)/N=C/C=C=CC=CCC=O.
What is the InChIKey of 8-propan-2-yliminoocta-3,5,6-trienal?
The InChIKey is FZFPBOHGSDGNBY-GLNVPWRBSA-N. The full InChI is InChI=1S/C11H15NO/c1-11(2)12-9-7-5-3-4-6-8-10-13/h3-4,6-7,9-11H,8H2,1-2H3/b6-4?,12-9+.
What are the key properties of 8-propan-2-yliminoocta-3,5,6-trienal?
8-propan-2-yliminoocta-3,5,6-trienal has a molecular weight of 177.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yliminoocta-3,5,6-trienal is sourced from PubChem (CID 91282011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).