5-amino-7-methoxyhept-1-en-4-one

C8H15NO2 — CID 116567168

IUPAC5-amino-7-methoxyhept-1-en-4-one
SMILESC=CCC(=O)C(N)CCOC
InChIInChI=1S/C8H15NO2/c1-3-4-8(10)7(9)5-6-11-2/h3,7H,1,4-6,9H2,2H3
InChIKeyMJJYDBTZTUIHHT-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.50
Rot. Bonds6

About 5-amino-7-methoxyhept-1-en-4-one

5-amino-7-methoxyhept-1-en-4-one (PubChem CID 116567168) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 5-amino-7-methoxyhept-1-en-4-one.

Molecular Properties

Compound Name5-amino-7-methoxyhept-1-en-4-one
PubChem CID116567168
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name5-amino-7-methoxyhept-1-en-4-one
SMILESC=CCC(=O)C(N)CCOC
InChIInChI=1S/C8H15NO2/c1-3-4-8(10)7(9)5-6-11-2/h3,7H,1,4-6,9H2,2H3
InChIKeyMJJYDBTZTUIHHT-UHFFFAOYSA-N
XLogP0.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-amino-7-methoxyhept-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methoxyhept-1-en-4-one?
The IUPAC name of 5-amino-7-methoxyhept-1-en-4-one (CID 116567168) is 5-amino-7-methoxyhept-1-en-4-one.
What is the SMILES notation for 5-amino-7-methoxyhept-1-en-4-one?
The canonical SMILES for 5-amino-7-methoxyhept-1-en-4-one is C=CCC(=O)C(N)CCOC.
What is the InChIKey of 5-amino-7-methoxyhept-1-en-4-one?
The InChIKey is MJJYDBTZTUIHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-8(10)7(9)5-6-11-2/h3,7H,1,4-6,9H2,2H3.
What are the key properties of 5-amino-7-methoxyhept-1-en-4-one?
5-amino-7-methoxyhept-1-en-4-one has a molecular weight of 157.21 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methoxyhept-1-en-4-one is sourced from PubChem (CID 116567168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).