1-amino-3-methyloct-7-yn-4-one

C9H15NO — CID 116594988

IUPAC1-amino-3-methyloct-7-yn-4-one
SMILESC#CCCC(=O)C(C)CCN
InChIInChI=1S/C9H15NO/c1-3-4-5-9(11)8(2)6-7-10/h1,8H,4-7,10H2,2H3
InChIKeyAUVVPNRJAFXJIM-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.95
Rot. Bonds5

About 1-amino-3-methyloct-7-yn-4-one

1-amino-3-methyloct-7-yn-4-one (PubChem CID 116594988) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-amino-3-methyloct-7-yn-4-one.

Molecular Properties

Compound Name1-amino-3-methyloct-7-yn-4-one
PubChem CID116594988
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-amino-3-methyloct-7-yn-4-one
SMILESC#CCCC(=O)C(C)CCN
InChIInChI=1S/C9H15NO/c1-3-4-5-9(11)8(2)6-7-10/h1,8H,4-7,10H2,2H3
InChIKeyAUVVPNRJAFXJIM-UHFFFAOYSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methyloct-7-yn-4-one?
The IUPAC name of 1-amino-3-methyloct-7-yn-4-one (CID 116594988) is 1-amino-3-methyloct-7-yn-4-one.
What is the SMILES notation for 1-amino-3-methyloct-7-yn-4-one?
The canonical SMILES for 1-amino-3-methyloct-7-yn-4-one is C#CCCC(=O)C(C)CCN.
What is the InChIKey of 1-amino-3-methyloct-7-yn-4-one?
The InChIKey is AUVVPNRJAFXJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-4-5-9(11)8(2)6-7-10/h1,8H,4-7,10H2,2H3.
What are the key properties of 1-amino-3-methyloct-7-yn-4-one?
1-amino-3-methyloct-7-yn-4-one has a molecular weight of 153.22 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyloct-7-yn-4-one is sourced from PubChem (CID 116594988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).