2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid

C13H17NO4 — CID 70449179

IUPAC2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
SMILESCC(CC(C)C(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)6-10(2)13(17)18-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,16)
InChIKeyPXKDCAHDCJFCPZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.87
Rot. Bonds6

About 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid

2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid (PubChem CID 70449179) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
PubChem CID70449179
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
SMILESCC(CC(C)C(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)6-10(2)13(17)18-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,16)
InChIKeyPXKDCAHDCJFCPZ-UHFFFAOYSA-N
XLogP1.87
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
CID 70537428
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid?
The IUPAC name of 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid (CID 70449179) is 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid?
The canonical SMILES for 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid is CC(CC(C)C(=O)OCc1cccnc1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid?
The InChIKey is PXKDCAHDCJFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)16)6-10(2)13(17)18-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid?
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid is sourced from PubChem (CID 70449179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).