6-methyl-2-(methylamino)-5-oxoheptanoic acid

C9H17NO3 — CID 88590763

IUPAC6-methyl-2-(methylamino)-5-oxoheptanoic acid
SMILESCNC(CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10-3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyYDPVUFGOFNEOJK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds6

About 6-methyl-2-(methylamino)-5-oxoheptanoic acid

6-methyl-2-(methylamino)-5-oxoheptanoic acid (PubChem CID 88590763) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 6-methyl-2-(methylamino)-5-oxoheptanoic acid.

Molecular Properties

Compound Name6-methyl-2-(methylamino)-5-oxoheptanoic acid
PubChem CID88590763
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name6-methyl-2-(methylamino)-5-oxoheptanoic acid
SMILESCNC(CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10-3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyYDPVUFGOFNEOJK-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The IUPAC name of 6-methyl-2-(methylamino)-5-oxoheptanoic acid (CID 88590763) is 6-methyl-2-(methylamino)-5-oxoheptanoic acid.
What is the SMILES notation for 6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The canonical SMILES for 6-methyl-2-(methylamino)-5-oxoheptanoic acid is CNC(CCC(=O)C(C)C)C(=O)O.
What is the InChIKey of 6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The InChIKey is YDPVUFGOFNEOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10-3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 6-methyl-2-(methylamino)-5-oxoheptanoic acid?
6-methyl-2-(methylamino)-5-oxoheptanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(methylamino)-5-oxoheptanoic acid is sourced from PubChem (CID 88590763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).