5-amino-4,5-dimethylhept-1-en-3-one

C9H17NO — CID 123437926

IUPAC5-amino-4,5-dimethylhept-1-en-3-one
SMILESC=CC(=O)C(C)C(C)(N)CC
InChIInChI=1S/C9H17NO/c1-5-8(11)7(3)9(4,10)6-2/h5,7H,1,6,10H2,2-4H3
InChIKeyVHWFAHTUVRLJFH-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.50
Rot. Bonds4

About 5-amino-4,5-dimethylhept-1-en-3-one

5-amino-4,5-dimethylhept-1-en-3-one (PubChem CID 123437926) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-amino-4,5-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name5-amino-4,5-dimethylhept-1-en-3-one
PubChem CID123437926
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-amino-4,5-dimethylhept-1-en-3-one
SMILESC=CC(=O)C(C)C(C)(N)CC
InChIInChI=1S/C9H17NO/c1-5-8(11)7(3)9(4,10)6-2/h5,7H,1,6,10H2,2-4H3
InChIKeyVHWFAHTUVRLJFH-UHFFFAOYSA-N
XLogP1.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4,5-dimethylhept-1-en-3-one?
The IUPAC name of 5-amino-4,5-dimethylhept-1-en-3-one (CID 123437926) is 5-amino-4,5-dimethylhept-1-en-3-one.
What is the SMILES notation for 5-amino-4,5-dimethylhept-1-en-3-one?
The canonical SMILES for 5-amino-4,5-dimethylhept-1-en-3-one is C=CC(=O)C(C)C(C)(N)CC.
What is the InChIKey of 5-amino-4,5-dimethylhept-1-en-3-one?
The InChIKey is VHWFAHTUVRLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-8(11)7(3)9(4,10)6-2/h5,7H,1,6,10H2,2-4H3.
What are the key properties of 5-amino-4,5-dimethylhept-1-en-3-one?
5-amino-4,5-dimethylhept-1-en-3-one has a molecular weight of 155.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4,5-dimethylhept-1-en-3-one is sourced from PubChem (CID 123437926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).