3-amino-6-methoxyhexan-2-one

C7H15NO2 — CID 116593618

IUPAC3-amino-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(C)=O
InChIInChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3
InChIKeyZSOAVXVDWMGZFU-UHFFFAOYSA-N
MW145.20 g/mol
LogP0.33
Rot. Bonds5

About 3-amino-6-methoxyhexan-2-one

3-amino-6-methoxyhexan-2-one (PubChem CID 116593618) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-amino-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-6-methoxyhexan-2-one
PubChem CID116593618
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name3-amino-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(C)=O
InChIInChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3
InChIKeyZSOAVXVDWMGZFU-UHFFFAOYSA-N
XLogP0.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.33
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 3-amino-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-6-methoxyhexan-2-one (CID 116593618) is 3-amino-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-6-methoxyhexan-2-one is COCCCC(N)C(C)=O.
What is the InChIKey of 3-amino-6-methoxyhexan-2-one?
The InChIKey is ZSOAVXVDWMGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-6(9)7(8)4-3-5-10-2/h7H,3-5,8H2,1-2H3.
What are the key properties of 3-amino-6-methoxyhexan-2-one?
3-amino-6-methoxyhexan-2-one has a molecular weight of 145.20 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxyhexan-2-one is sourced from PubChem (CID 116593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).