7-amino-1-methoxyheptan-2-one

C8H17NO2 — CID 116549962

IUPAC7-amino-1-methoxyheptan-2-one
SMILESCOCC(=O)CCCCCN
InChIInChI=1S/C8H17NO2/c1-11-7-8(10)5-3-2-4-6-9/h2-7,9H2,1H3
InChIKeyOBLDBJYRZOKSDG-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.72
Rot. Bonds7

About 7-amino-1-methoxyheptan-2-one

7-amino-1-methoxyheptan-2-one (PubChem CID 116549962) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 7-amino-1-methoxyheptan-2-one.

Molecular Properties

Compound Name7-amino-1-methoxyheptan-2-one
PubChem CID116549962
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name7-amino-1-methoxyheptan-2-one
SMILESCOCC(=O)CCCCCN
InChIInChI=1S/C8H17NO2/c1-11-7-8(10)5-3-2-4-6-9/h2-7,9H2,1H3
InChIKeyOBLDBJYRZOKSDG-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-methoxyheptan-2-one?
The IUPAC name of 7-amino-1-methoxyheptan-2-one (CID 116549962) is 7-amino-1-methoxyheptan-2-one.
What is the SMILES notation for 7-amino-1-methoxyheptan-2-one?
The canonical SMILES for 7-amino-1-methoxyheptan-2-one is COCC(=O)CCCCCN.
What is the InChIKey of 7-amino-1-methoxyheptan-2-one?
The InChIKey is OBLDBJYRZOKSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-11-7-8(10)5-3-2-4-6-9/h2-7,9H2,1H3.
What are the key properties of 7-amino-1-methoxyheptan-2-one?
7-amino-1-methoxyheptan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-methoxyheptan-2-one is sourced from PubChem (CID 116549962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).