2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate

C72H100O39 — CID 158696006

IUPAC2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C21H28O12.C18H26O9.C17H24O9.C16H22O9/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25;1-5-18(9-25-15(22)6-12(2)19,10-26-16(23)7-13(3)20)11-27-17(24)8-14(4)21;1-11(18)5-14(21)24-8-17(4,9-25-15(22)6-12(2)19)10-26-16(23)7-13(3)20;1-10(17)4-14(20)23-7-13(8-24-15(21)5-11(2)18)9-25-16(22)6-12(3)19/h5-12H2,1-4H3;5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3
InChIKeyIGYJVHCKPBKILC-UHFFFAOYSA-N
MW1589.55 g/mol
LogP1.74
Rot. Bonds53

About 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate

2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate (PubChem CID 158696006) has the molecular formula C72H100O39 and a molecular weight of 1589.55 g/mol. Its IUPAC name is 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
PubChem CID158696006
Molecular FormulaC72H100O39
Molecular Weight1589.55 g/mol
Exact Mass1588.58
IUPAC Name2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C21H28O12.C18H26O9.C17H24O9.C16H22O9/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25;1-5-18(9-25-15(22)6-12(2)19,10-26-16(23)7-13(3)20)11-27-17(24)8-14(4)21;1-11(18)5-14(21)24-8-17(4,9-25-15(22)6-12(2)19)10-26-16(23)7-13(3)20;1-10(17)4-14(20)23-7-13(8-24-15(21)5-11(2)18)9-25-16(22)6-12(3)19/h5-12H2,1-4H3;5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3
InChIKeyIGYJVHCKPBKILC-UHFFFAOYSA-N
XLogP1.74
TPSA563.81 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds53
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001589.55
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate with MolForge

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Related Compounds

2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3-oxobutanoate;2-[2-(3-oxobutanoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;1-[2-(3-oxobutanoyloxy)propoxy]propan-2-yl 3-oxobutanoate
CID 158242183
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate
CID 160798732
[2-(2-methoxyethoxymethyl)-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 162501245
[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 162501249
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate?
The IUPAC name of 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate (CID 158696006) is 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate.
What is the SMILES notation for 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate?
The canonical SMILES for 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(C)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)COC(=O)CC(C)=O.CCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.
What is the InChIKey of 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate?
The InChIKey is IGYJVHCKPBKILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O12.C18H26O9.C17H24O9.C16H22O9/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25;1-5-18(9-25-15(22)6-12(2)19,10-26-16(23)7-13(3)20)11-27-17(24)8-14(4)21;1-11(18)5-14(21)24-8-17(4,9-25-15(22)6-12(2)19)10-26-16(23)7-13(3)20;1-10(17)4-14(20)23-7-13(8-24-15(21)5-11(2)18)9-25-16(22)6-12(3)19/h5-12H2,1-4H3;5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3.
What are the key properties of 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate?
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate has a molecular weight of 1589.55 g/mol, XLogP of 1.74, 53 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate is sourced from PubChem (CID 158696006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).