4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid

C13H22O6 — CID 122578414

IUPAC4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
SMILESCCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C13H22O6/c1-4-7-13(2,3)12(17)19-9-8-18-11(16)6-5-10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyGZLPEYNPWPHAQX-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.76
Rot. Bonds9

About 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid

4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid (PubChem CID 122578414) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
PubChem CID122578414
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
SMILESCCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C13H22O6/c1-4-7-13(2,3)12(17)19-9-8-18-11(16)6-5-10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyGZLPEYNPWPHAQX-UHFFFAOYSA-N
XLogP1.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530
heptyl 2,2-dimethylpentanoate
CID 138486216
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
CID 134503020
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
CID 59853365
CID 59853365
CID 172796550
CID 172796550

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid (CID 122578414) is 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid is CCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is GZLPEYNPWPHAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-7-13(2,3)12(17)19-9-8-18-11(16)6-5-10(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid?
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122578414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).