(3S)-3-amino-1-ethoxy-5-methylhexan-2-one

C9H19NO2 — CID 57042231

IUPAC(3S)-3-amino-1-ethoxy-5-methylhexan-2-one
SMILESCCOCC(=O)[C@@H](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/t8-/m0/s1
InChIKeyOOMDHPJOQNUVQG-QMMMGPOBSA-N
MW173.26 g/mol
LogP0.97
Rot. Bonds6

About (3S)-3-amino-1-ethoxy-5-methylhexan-2-one

(3S)-3-amino-1-ethoxy-5-methylhexan-2-one (PubChem CID 57042231) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S)-3-amino-1-ethoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-ethoxy-5-methylhexan-2-one
PubChem CID57042231
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S)-3-amino-1-ethoxy-5-methylhexan-2-one
SMILESCCOCC(=O)[C@@H](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/t8-/m0/s1
InChIKeyOOMDHPJOQNUVQG-QMMMGPOBSA-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 (3S)-3-amino-1-ethoxy-5-methylhexan-2-one?
The IUPAC name of (3S)-3-amino-1-ethoxy-5-methylhexan-2-one (CID 57042231) is (3S)-3-amino-1-ethoxy-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-amino-1-ethoxy-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-amino-1-ethoxy-5-methylhexan-2-one is CCOCC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S)-3-amino-1-ethoxy-5-methylhexan-2-one?
The InChIKey is OOMDHPJOQNUVQG-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (3S)-3-amino-1-ethoxy-5-methylhexan-2-one?
(3S)-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 (3S)-3-amino-1-ethoxy-5-methylhexan-2-one is sourced from PubChem (CID 57042231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).