5-(dimethylamino)-2-methyl-6-oxohexanoic acid

C9H17NO3 — CID 126567384

IUPAC5-(dimethylamino)-2-methyl-6-oxohexanoic acid
SMILESCC(CCC(C=O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(6-11)10(2)3/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyOHSBRBCBQYLPNY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds6

About 5-(dimethylamino)-2-methyl-6-oxohexanoic acid

5-(dimethylamino)-2-methyl-6-oxohexanoic acid (PubChem CID 126567384) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-methyl-6-oxohexanoic acid
PubChem CID126567384
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name5-(dimethylamino)-2-methyl-6-oxohexanoic acid
SMILESCC(CCC(C=O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(6-11)10(2)3/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyOHSBRBCBQYLPNY-UHFFFAOYSA-N
XLogP0.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2-methyl-6-oxohexanoic acid
CID 19986900
5-hydroxy-2-methylhexanoic acid
CID 19873756
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
4-amino-2-methylbutanoic acid
CID 3759025
CID 159174397
CID 159174397
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid
CID 90308708

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-methyl-6-oxohexanoic acid?
The IUPAC name of 5-(dimethylamino)-2-methyl-6-oxohexanoic acid (CID 126567384) is 5-(dimethylamino)-2-methyl-6-oxohexanoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-methyl-6-oxohexanoic acid?
The canonical SMILES for 5-(dimethylamino)-2-methyl-6-oxohexanoic acid is CC(CCC(C=O)N(C)C)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-2-methyl-6-oxohexanoic acid?
The InChIKey is OHSBRBCBQYLPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(9(12)13)4-5-8(6-11)10(2)3/h6-8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-(dimethylamino)-2-methyl-6-oxohexanoic acid?
5-(dimethylamino)-2-methyl-6-oxohexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methyl-6-oxohexanoic acid is sourced from PubChem (CID 126567384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).