7-amino-1-ethoxyheptan-2-one

C9H19NO2 — CID 116549919

IUPAC7-amino-1-ethoxyheptan-2-one
SMILESCCOCC(=O)CCCCCN
InChIInChI=1S/C9H19NO2/c1-2-12-8-9(11)6-4-3-5-7-10/h2-8,10H2,1H3
InChIKeyZBASCRCZSMMQTA-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.11
Rot. Bonds8

About 7-amino-1-ethoxyheptan-2-one

7-amino-1-ethoxyheptan-2-one (PubChem CID 116549919) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 7-amino-1-ethoxyheptan-2-one.

Molecular Properties

Compound Name7-amino-1-ethoxyheptan-2-one
PubChem CID116549919
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name7-amino-1-ethoxyheptan-2-one
SMILESCCOCC(=O)CCCCCN
InChIInChI=1S/C9H19NO2/c1-2-12-8-9(11)6-4-3-5-7-10/h2-8,10H2,1H3
InChIKeyZBASCRCZSMMQTA-UHFFFAOYSA-N
XLogP1.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.11
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-ethoxyheptan-2-one?
The IUPAC name of 7-amino-1-ethoxyheptan-2-one (CID 116549919) is 7-amino-1-ethoxyheptan-2-one.
What is the SMILES notation for 7-amino-1-ethoxyheptan-2-one?
The canonical SMILES for 7-amino-1-ethoxyheptan-2-one is CCOCC(=O)CCCCCN.
What is the InChIKey of 7-amino-1-ethoxyheptan-2-one?
The InChIKey is ZBASCRCZSMMQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-12-8-9(11)6-4-3-5-7-10/h2-8,10H2,1H3.
What are the key properties of 7-amino-1-ethoxyheptan-2-one?
7-amino-1-ethoxyheptan-2-one has a molecular weight of 173.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-ethoxyheptan-2-one is sourced from PubChem (CID 116549919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).