(6-amino-2-methyl-3-oxohexan-2-yl) acetate

C9H17NO3 — CID 159982746

IUPAC(6-amino-2-methyl-3-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C)(C)C(=O)CCCN
InChIInChI=1S/C9H17NO3/c1-7(11)13-9(2,3)8(12)5-4-6-10/h4-6,10H2,1-3H3
InChIKeyOFZBSGHXSNGFQA-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds5

About (6-amino-2-methyl-3-oxohexan-2-yl) acetate

(6-amino-2-methyl-3-oxohexan-2-yl) acetate (PubChem CID 159982746) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (6-amino-2-methyl-3-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(6-amino-2-methyl-3-oxohexan-2-yl) acetate
PubChem CID159982746
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(6-amino-2-methyl-3-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C)(C)C(=O)CCCN
InChIInChI=1S/C9H17NO3/c1-7(11)13-9(2,3)8(12)5-4-6-10/h4-6,10H2,1-3H3
InChIKeyOFZBSGHXSNGFQA-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-methyl-3-oxohexan-2-yl) acetate?
The IUPAC name of (6-amino-2-methyl-3-oxohexan-2-yl) acetate (CID 159982746) is (6-amino-2-methyl-3-oxohexan-2-yl) acetate.
What is the SMILES notation for (6-amino-2-methyl-3-oxohexan-2-yl) acetate?
The canonical SMILES for (6-amino-2-methyl-3-oxohexan-2-yl) acetate is CC(=O)OC(C)(C)C(=O)CCCN.
What is the InChIKey of (6-amino-2-methyl-3-oxohexan-2-yl) acetate?
The InChIKey is OFZBSGHXSNGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)13-9(2,3)8(12)5-4-6-10/h4-6,10H2,1-3H3.
What are the key properties of (6-amino-2-methyl-3-oxohexan-2-yl) acetate?
(6-amino-2-methyl-3-oxohexan-2-yl) acetate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-methyl-3-oxohexan-2-yl) acetate is sourced from PubChem (CID 159982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).