6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid

C13H22O6 — CID 59867004

IUPAC6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
SMILESCCOC(=O)C(C)CC(C(=O)OCC)C(C)C(=O)O
InChIInChI=1S/C13H22O6/c1-5-18-12(16)8(3)7-10(9(4)11(14)15)13(17)19-6-2/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyOLVAPUJGCZEEIL-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.48
Rot. Bonds8

About 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid

6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid (PubChem CID 59867004) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
PubChem CID59867004
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
SMILESCCOC(=O)C(C)CC(C(=O)OCC)C(C)C(=O)O
InChIInChI=1S/C13H22O6/c1-5-18-12(16)8(3)7-10(9(4)11(14)15)13(17)19-6-2/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyOLVAPUJGCZEEIL-UHFFFAOYSA-N
XLogP1.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
CID 11008997
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid?
The IUPAC name of 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid (CID 59867004) is 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid.
What is the SMILES notation for 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid?
The canonical SMILES for 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid is CCOC(=O)C(C)CC(C(=O)OCC)C(C)C(=O)O.
What is the InChIKey of 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid?
The InChIKey is OLVAPUJGCZEEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-18-12(16)8(3)7-10(9(4)11(14)15)13(17)19-6-2/h8-10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid?
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 59867004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).