4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid

C18H32O6 — CID 89151668

IUPAC4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C18H32O6/c1-16(2,3)12-18(7,17(4,5)6)15(22)24-11-10-23-14(21)9-8-13(19)20/h8-12H2,1-7H3,(H,19,20)
InChIKeyYBOBQOHJSUSQKK-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.43
Rot. Bonds8

About 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid

4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid (PubChem CID 89151668) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
PubChem CID89151668
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C18H32O6/c1-16(2,3)12-18(7,17(4,5)6)15(22)24-11-10-23-14(21)9-8-13(19)20/h8-12H2,1-7H3,(H,19,20)
InChIKeyYBOBQOHJSUSQKK-UHFFFAOYSA-N
XLogP3.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.43
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-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
CID 134503020
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
CID 163816956
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid (CID 89151668) is 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid is CC(C)(C)CC(C)(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid?
The InChIKey is YBOBQOHJSUSQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-16(2,3)12-18(7,17(4,5)6)15(22)24-11-10-23-14(21)9-8-13(19)20/h8-12H2,1-7H3,(H,19,20).
What are the key properties of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid?
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).