1-amino-7-methyloct-7-en-4-one

C9H17NO — CID 114477870

IUPAC1-amino-7-methyloct-7-en-4-one
SMILESC=C(C)CCC(=O)CCCN
InChIInChI=1S/C9H17NO/c1-8(2)5-6-9(11)4-3-7-10/h1,3-7,10H2,2H3
InChIKeyKWDQXDSGMUWUST-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.65
Rot. Bonds6

About 1-amino-7-methyloct-7-en-4-one

1-amino-7-methyloct-7-en-4-one (PubChem CID 114477870) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-amino-7-methyloct-7-en-4-one.

Molecular Properties

Compound Name1-amino-7-methyloct-7-en-4-one
PubChem CID114477870
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-amino-7-methyloct-7-en-4-one
SMILESC=C(C)CCC(=O)CCCN
InChIInChI=1S/C9H17NO/c1-8(2)5-6-9(11)4-3-7-10/h1,3-7,10H2,2H3
InChIKeyKWDQXDSGMUWUST-UHFFFAOYSA-N
XLogP1.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-methyloct-7-en-4-one?
The IUPAC name of 1-amino-7-methyloct-7-en-4-one (CID 114477870) is 1-amino-7-methyloct-7-en-4-one.
What is the SMILES notation for 1-amino-7-methyloct-7-en-4-one?
The canonical SMILES for 1-amino-7-methyloct-7-en-4-one is C=C(C)CCC(=O)CCCN.
What is the InChIKey of 1-amino-7-methyloct-7-en-4-one?
The InChIKey is KWDQXDSGMUWUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)5-6-9(11)4-3-7-10/h1,3-7,10H2,2H3.
What are the key properties of 1-amino-7-methyloct-7-en-4-one?
1-amino-7-methyloct-7-en-4-one has a molecular weight of 155.24 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-methyloct-7-en-4-one is sourced from PubChem (CID 114477870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).