2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid

C15H24O8 — CID 146161185

IUPAC2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H24O8/c1-14(2,3)12(19)22-8(10(16)17)9(11(18)21-7)23-13(20)15(4,5)6/h8-9H,1-7H3,(H,16,17)
InChIKeyZDUJFXRKOOZITB-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.16
Rot. Bonds5

About 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid

2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid (PubChem CID 146161185) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
PubChem CID146161185
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H24O8/c1-14(2,3)12(19)22-8(10(16)17)9(11(18)21-7)23-13(20)15(4,5)6/h8-9H,1-7H3,(H,16,17)
InChIKeyZDUJFXRKOOZITB-UHFFFAOYSA-N
XLogP1.16
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 102282445
methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
CID 101061027
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
(2R,3R)-4-(2-methoxyethoxy)-2,3-bis[[2-methyl-3-propanoyloxy-2-(propanoyloxymethyl)propanoyl]oxy]-4-oxobutanoic acid
CID 118178270
2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid
CID 134244185
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
CID 123712094
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid (CID 146161185) is 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid is COC(=O)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid?
The InChIKey is ZDUJFXRKOOZITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-14(2,3)12(19)22-8(10(16)17)9(11(18)21-7)23-13(20)15(4,5)6/h8-9H,1-7H3,(H,16,17).
What are the key properties of 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid?
2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid has a molecular weight of 332.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 146161185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).