2,3-diethyl-4-oxopentanoic acid

C9H16O3 — CID 20649735

IUPAC2,3-diethyl-4-oxopentanoic acid
SMILESCCC(C(C)=O)C(CC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-7(6(3)10)8(5-2)9(11)12/h7-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyQLTIRTRBJMOBIA-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds5

About 2,3-diethyl-4-oxopentanoic acid

2,3-diethyl-4-oxopentanoic acid (PubChem CID 20649735) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,3-diethyl-4-oxopentanoic acid.

Molecular Properties

Compound Name2,3-diethyl-4-oxopentanoic acid
PubChem CID20649735
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,3-diethyl-4-oxopentanoic acid
SMILESCCC(C(C)=O)C(CC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-7(6(3)10)8(5-2)9(11)12/h7-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyQLTIRTRBJMOBIA-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propyl 2,3-diethyl-4-oxopentanoate
CID 142730005
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
2-ethyl-3-sulfanylpentanoic acid
CID 175195304
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
2-ethyl-3-methoxybutanoic acid
CID 54291806
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-oxopentanoic acid?
The IUPAC name of 2,3-diethyl-4-oxopentanoic acid (CID 20649735) is 2,3-diethyl-4-oxopentanoic acid.
What is the SMILES notation for 2,3-diethyl-4-oxopentanoic acid?
The canonical SMILES for 2,3-diethyl-4-oxopentanoic acid is CCC(C(C)=O)C(CC)C(=O)O.
What is the InChIKey of 2,3-diethyl-4-oxopentanoic acid?
The InChIKey is QLTIRTRBJMOBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7(6(3)10)8(5-2)9(11)12/h7-8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2,3-diethyl-4-oxopentanoic acid?
2,3-diethyl-4-oxopentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-oxopentanoic acid is sourced from PubChem (CID 20649735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).