4-amino-4-methylhept-1-yn-3-one

C8H13NO — CID 116557047

IUPAC4-amino-4-methylhept-1-yn-3-one
SMILESC#CC(=O)C(C)(N)CCC
InChIInChI=1S/C8H13NO/c1-4-6-8(3,9)7(10)5-2/h2H,4,6,9H2,1,3H3
InChIKeyGITKIHICXPOTMN-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.71
Rot. Bonds3

About 4-amino-4-methylhept-1-yn-3-one

4-amino-4-methylhept-1-yn-3-one (PubChem CID 116557047) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-amino-4-methylhept-1-yn-3-one.

Molecular Properties

Compound Name4-amino-4-methylhept-1-yn-3-one
PubChem CID116557047
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-amino-4-methylhept-1-yn-3-one
SMILESC#CC(=O)C(C)(N)CCC
InChIInChI=1S/C8H13NO/c1-4-6-8(3,9)7(10)5-2/h2H,4,6,9H2,1,3H3
InChIKeyGITKIHICXPOTMN-UHFFFAOYSA-N
XLogP0.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylhept-1-yn-3-one?
The IUPAC name of 4-amino-4-methylhept-1-yn-3-one (CID 116557047) is 4-amino-4-methylhept-1-yn-3-one.
What is the SMILES notation for 4-amino-4-methylhept-1-yn-3-one?
The canonical SMILES for 4-amino-4-methylhept-1-yn-3-one is C#CC(=O)C(C)(N)CCC.
What is the InChIKey of 4-amino-4-methylhept-1-yn-3-one?
The InChIKey is GITKIHICXPOTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-6-8(3,9)7(10)5-2/h2H,4,6,9H2,1,3H3.
What are the key properties of 4-amino-4-methylhept-1-yn-3-one?
4-amino-4-methylhept-1-yn-3-one has a molecular weight of 139.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylhept-1-yn-3-one is sourced from PubChem (CID 116557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).