(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one

C9H15NO — CID 89321267

IUPAC(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one
SMILESC=C=C(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H15NO/c1-5-7(4)9(11)8(10)6(2)3/h6,8H,1,10H2,2-4H3/t8-/m0/s1
InChIKeyWKMWSVFJJVCLKO-QMMMGPOBSA-N
MW153.22 g/mol
LogP1.27
Rot. Bonds3

About (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one

(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one (PubChem CID 89321267) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one.

Molecular Properties

Compound Name(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one
PubChem CID89321267
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one
SMILESC=C=C(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H15NO/c1-5-7(4)9(11)8(10)6(2)3/h6,8H,1,10H2,2-4H3/t8-/m0/s1
InChIKeyWKMWSVFJJVCLKO-QMMMGPOBSA-N
XLogP1.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-5-amino-3,6-dimethylhepta-1,2-dien-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 (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one?
The IUPAC name of (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one (CID 89321267) is (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one.
What is the SMILES notation for (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one?
The canonical SMILES for (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one is C=C=C(C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one?
The InChIKey is WKMWSVFJJVCLKO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-7(4)9(11)8(10)6(2)3/h6,8H,1,10H2,2-4H3/t8-/m0/s1.
What are the key properties of (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one?
(5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one has a molecular weight of 153.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-3,6-dimethylhepta-1,2-dien-4-one is sourced from PubChem (CID 89321267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).