(E)-7-(methylamino)-5-oxohept-6-enal

C8H13NO2 — CID 129144626

IUPAC(E)-7-(methylamino)-5-oxohept-6-enal
SMILESCN/C=C/C(=O)CCCC=O
InChIInChI=1S/C8H13NO2/c1-9-6-5-8(11)4-2-3-7-10/h5-7,9H,2-4H2,1H3/b6-5+
InChIKeyZBAHJERCUODTJH-AATRIKPKSA-N
MW155.20 g/mol
LogP0.66
Rot. Bonds6

About (E)-7-(methylamino)-5-oxohept-6-enal

(E)-7-(methylamino)-5-oxohept-6-enal (PubChem CID 129144626) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-7-(methylamino)-5-oxohept-6-enal.

Molecular Properties

Compound Name(E)-7-(methylamino)-5-oxohept-6-enal
PubChem CID129144626
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-7-(methylamino)-5-oxohept-6-enal
SMILESCN/C=C/C(=O)CCCC=O
InChIInChI=1S/C8H13NO2/c1-9-6-5-8(11)4-2-3-7-10/h5-7,9H,2-4H2,1H3/b6-5+
InChIKeyZBAHJERCUODTJH-AATRIKPKSA-N
XLogP0.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-7-(methylamino)-5-oxohept-6-enal?
The IUPAC name of (E)-7-(methylamino)-5-oxohept-6-enal (CID 129144626) is (E)-7-(methylamino)-5-oxohept-6-enal.
What is the SMILES notation for (E)-7-(methylamino)-5-oxohept-6-enal?
The canonical SMILES for (E)-7-(methylamino)-5-oxohept-6-enal is CN/C=C/C(=O)CCCC=O.
What is the InChIKey of (E)-7-(methylamino)-5-oxohept-6-enal?
The InChIKey is ZBAHJERCUODTJH-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-6-5-8(11)4-2-3-7-10/h5-7,9H,2-4H2,1H3/b6-5+.
What are the key properties of (E)-7-(methylamino)-5-oxohept-6-enal?
(E)-7-(methylamino)-5-oxohept-6-enal has a molecular weight of 155.20 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(methylamino)-5-oxohept-6-enal is sourced from PubChem (CID 129144626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).