(E)-7-(dimethylamino)-4-oxohept-5-enal

C9H15NO2 — CID 171529759

IUPAC(E)-7-(dimethylamino)-4-oxohept-5-enal
SMILESCN(C)C/C=C/C(=O)CCC=O
InChIInChI=1S/C9H15NO2/c1-10(2)7-3-5-9(12)6-4-8-11/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyYPRHOMZCOVDGQF-HWKANZROSA-N
MW169.22 g/mol
LogP0.65
Rot. Bonds6

About (E)-7-(dimethylamino)-4-oxohept-5-enal

(E)-7-(dimethylamino)-4-oxohept-5-enal (PubChem CID 171529759) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-7-(dimethylamino)-4-oxohept-5-enal.

Molecular Properties

Compound Name(E)-7-(dimethylamino)-4-oxohept-5-enal
PubChem CID171529759
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-7-(dimethylamino)-4-oxohept-5-enal
SMILESCN(C)C/C=C/C(=O)CCC=O
InChIInChI=1S/C9H15NO2/c1-10(2)7-3-5-9(12)6-4-8-11/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyYPRHOMZCOVDGQF-HWKANZROSA-N
XLogP0.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(dimethylamino)-4-oxohept-5-enal?
The IUPAC name of (E)-7-(dimethylamino)-4-oxohept-5-enal (CID 171529759) is (E)-7-(dimethylamino)-4-oxohept-5-enal.
What is the SMILES notation for (E)-7-(dimethylamino)-4-oxohept-5-enal?
The canonical SMILES for (E)-7-(dimethylamino)-4-oxohept-5-enal is CN(C)C/C=C/C(=O)CCC=O.
What is the InChIKey of (E)-7-(dimethylamino)-4-oxohept-5-enal?
The InChIKey is YPRHOMZCOVDGQF-HWKANZROSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10(2)7-3-5-9(12)6-4-8-11/h3,5,8H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-7-(dimethylamino)-4-oxohept-5-enal?
(E)-7-(dimethylamino)-4-oxohept-5-enal has a molecular weight of 169.22 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(dimethylamino)-4-oxohept-5-enal is sourced from PubChem (CID 171529759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).