2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)

C28H34O16Y4-4 — CID 58085176

IUPAC2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)
SMILESCC(COC(=O)CC[C-]=O)(COC(=O)CC[C-]=O)C(=O)OCCOC(=O)C(C)(COC(=O)CC[C-]=O)COC(=O)CC[C-]=O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C28H34O16.4Y/c1-27(17-41-21(33)7-3-11-29,18-42-22(34)8-4-12-30)25(37)39-15-16-40-26(38)28(2,19-43-23(35)9-5-13-31)20-44-24(36)10-6-14-32;;;;/h3-10,15-20H2,1-2H3;;;;/q-4;;;;
InChIKeyXSYBVVKRTFABOC-UHFFFAOYSA-N
MW982.19 g/mol
LogP-0.19
Rot. Bonds25

About 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)

2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium) (PubChem CID 58085176) has the molecular formula C28H34O16Y4-4 and a molecular weight of 982.19 g/mol. Its IUPAC name is 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium).

Molecular Properties

Compound Name2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)
PubChem CID58085176
Molecular FormulaC28H34O16Y4-4
Molecular Weight982.19 g/mol
Exact Mass981.81
IUPAC Name2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)
SMILESCC(COC(=O)CC[C-]=O)(COC(=O)CC[C-]=O)C(=O)OCCOC(=O)C(C)(COC(=O)CC[C-]=O)COC(=O)CC[C-]=O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C28H34O16.4Y/c1-27(17-41-21(33)7-3-11-29,18-42-22(34)8-4-12-30)25(37)39-15-16-40-26(38)28(2,19-43-23(35)9-5-13-31)20-44-24(36)10-6-14-32;;;;/h3-10,15-20H2,1-2H3;;;;/q-4;;;;
InChIKeyXSYBVVKRTFABOC-UHFFFAOYSA-N
XLogP-0.19
TPSA226.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
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[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
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2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170
[3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 171600626
bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
CID 175062622
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
CID 91127722
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
CID 134503020

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)?
The IUPAC name of 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium) (CID 58085176) is 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium).
What is the SMILES notation for 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)?
The canonical SMILES for 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium) is CC(COC(=O)CC[C-]=O)(COC(=O)CC[C-]=O)C(=O)OCCOC(=O)C(C)(COC(=O)CC[C-]=O)COC(=O)CC[C-]=O.[Y].[Y].[Y].[Y].
What is the InChIKey of 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)?
The InChIKey is XSYBVVKRTFABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O16.4Y/c1-27(17-41-21(33)7-3-11-29,18-42-22(34)8-4-12-30)25(37)39-15-16-40-26(38)28(2,19-43-23(35)9-5-13-31)20-44-24(36)10-6-14-32;;;;/h3-10,15-20H2,1-2H3;;;;/q-4;;;;.
What are the key properties of 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium)?
2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium) has a molecular weight of 982.19 g/mol, XLogP of -0.19, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoyl]oxyethyl 2-methyl-3-(4-oxobutanoyloxy)-2-(4-oxobutanoyloxymethyl)propanoate;tetrakis(yttrium) is sourced from PubChem (CID 58085176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).