(E)-2-(methyliminomethyl)hept-2-enal

C9H15NO — CID 118363149

IUPAC(E)-2-(methyliminomethyl)hept-2-enal
SMILESCCCC/C=C(C=O)\C=N\C
InChIInChI=1S/C9H15NO/c1-3-4-5-6-9(8-11)7-10-2/h6-8H,3-5H2,1-2H3/b9-6+,10-7+
InChIKeyLIAVQUVRKKWZBM-KZZDLZNXSA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds5

About (E)-2-(methyliminomethyl)hept-2-enal

(E)-2-(methyliminomethyl)hept-2-enal (PubChem CID 118363149) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-2-(methyliminomethyl)hept-2-enal.

Molecular Properties

Compound Name(E)-2-(methyliminomethyl)hept-2-enal
PubChem CID118363149
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-2-(methyliminomethyl)hept-2-enal
SMILESCCCC/C=C(C=O)\C=N\C
InChIInChI=1S/C9H15NO/c1-3-4-5-6-9(8-11)7-10-2/h6-8H,3-5H2,1-2H3/b9-6+,10-7+
InChIKeyLIAVQUVRKKWZBM-KZZDLZNXSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(methyliminomethyl)hept-2-enal?
The IUPAC name of (E)-2-(methyliminomethyl)hept-2-enal (CID 118363149) is (E)-2-(methyliminomethyl)hept-2-enal.
What is the SMILES notation for (E)-2-(methyliminomethyl)hept-2-enal?
The canonical SMILES for (E)-2-(methyliminomethyl)hept-2-enal is CCCC/C=C(C=O)\C=N\C.
What is the InChIKey of (E)-2-(methyliminomethyl)hept-2-enal?
The InChIKey is LIAVQUVRKKWZBM-KZZDLZNXSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-4-5-6-9(8-11)7-10-2/h6-8H,3-5H2,1-2H3/b9-6+,10-7+.
What are the key properties of (E)-2-(methyliminomethyl)hept-2-enal?
(E)-2-(methyliminomethyl)hept-2-enal has a molecular weight of 153.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methyliminomethyl)hept-2-enal is sourced from PubChem (CID 118363149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).