3-amino-1-ethoxy-5-methylhexan-2-one

C9H19NO2 — CID 54161145

IUPAC3-amino-1-ethoxy-5-methylhexan-2-one
SMILESCCOCC(=O)C(N)CC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-6-9(11)8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3
InChIKeyOOMDHPJOQNUVQG-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.97
Rot. Bonds6

About 3-amino-1-ethoxy-5-methylhexan-2-one

3-amino-1-ethoxy-5-methylhexan-2-one (PubChem CID 54161145) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-amino-1-ethoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-ethoxy-5-methylhexan-2-one
PubChem CID54161145
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-amino-1-ethoxy-5-methylhexan-2-one
SMILESCCOCC(=O)C(N)CC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-6-9(11)8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3
InChIKeyOOMDHPJOQNUVQG-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethoxy-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-ethoxy-5-methylhexan-2-one (CID 54161145) is 3-amino-1-ethoxy-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-ethoxy-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-ethoxy-5-methylhexan-2-one is CCOCC(=O)C(N)CC(C)C.
What is the InChIKey of 3-amino-1-ethoxy-5-methylhexan-2-one?
The InChIKey is OOMDHPJOQNUVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-12-6-9(11)8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3.
What are the key properties of 3-amino-1-ethoxy-5-methylhexan-2-one?
3-amino-1-ethoxy-5-methylhexan-2-one has a molecular weight of 173.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethoxy-5-methylhexan-2-one is sourced from PubChem (CID 54161145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).