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

C101H148O55 — CID 158242183

IUPAC2,2-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
SMILESCC(=O)CC(=O)OC(C)COCC(C)OC(=O)CC(C)=O.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.CC(=O)CC(=O)OCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOCCOC(=O)CC(C)=O.CCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C18H26O9.C17H24O9.C16H22O9.C14H22O8.C14H22O7.C12H18O7.C10H14O6/c1-5-18(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;1-11(15)9-13(17)21-7-5-19-3-4-20-6-8-22-14(18)10-12(2)16;1-9(15)5-13(17)20-11(3)7-19-8-12(4)21-14(18)6-10(2)16;1-9(13)7-11(15)18-5-3-17-4-6-19-12(16)8-10(2)14;1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3;3-10H2,1-2H3;11-12H,5-8H2,1-4H3;3-8H2,1-2H3;3-6H2,1-2H3
InChIKeyGFRGKIJQKUTCQW-UHFFFAOYSA-N
MW2242.24 g/mol
LogP2.65
Rot. Bonds77

About 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

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 (PubChem CID 158242183) has the molecular formula C101H148O55 and a molecular weight of 2242.24 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;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.

Molecular Properties

Compound Name2,2-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
PubChem CID158242183
Molecular FormulaC101H148O55
Molecular Weight2242.24 g/mol
Exact Mass2240.88
IUPAC Name2,2-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
SMILESCC(=O)CC(=O)OC(C)COCC(C)OC(=O)CC(C)=O.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.CC(=O)CC(=O)OCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOCCOC(=O)CC(C)=O.CCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C18H26O9.C17H24O9.C16H22O9.C14H22O8.C14H22O7.C12H18O7.C10H14O6/c1-5-18(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;1-11(15)9-13(17)21-7-5-19-3-4-20-6-8-22-14(18)10-12(2)16;1-9(15)5-13(17)20-11(3)7-19-8-12(4)21-14(18)6-10(2)16;1-9(13)7-11(15)18-5-3-17-4-6-19-12(16)8-10(2)14;1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3;3-10H2,1-2H3;11-12H,5-8H2,1-4H3;3-8H2,1-2H3;3-6H2,1-2H3
InChIKeyGFRGKIJQKUTCQW-UHFFFAOYSA-N
XLogP2.65
TPSA774.21 Ų
H-Bond Donors
H-Bond Acceptors55
Rotatable Bonds77
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002242.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;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 with MolForge

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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;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?
The IUPAC name of 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) is 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.
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;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?
The canonical SMILES for 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 is CC(=O)CC(=O)OC(C)COCC(C)OC(=O)CC(C)=O.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.CC(=O)CC(=O)OCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOC(=O)CC(C)=O.CC(=O)CC(=O)OCCOCCOCCOC(=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;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?
The InChIKey is GFRGKIJQKUTCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9.C17H24O9.C16H22O9.C14H22O8.C14H22O7.C12H18O7.C10H14O6/c1-5-18(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;1-11(15)9-13(17)21-7-5-19-3-4-20-6-8-22-14(18)10-12(2)16;1-9(15)5-13(17)20-11(3)7-19-8-12(4)21-14(18)6-10(2)16;1-9(13)7-11(15)18-5-3-17-4-6-19-12(16)8-10(2)14;1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h5-11H2,1-4H3;5-10H2,1-4H3;13H,4-9H2,1-3H3;3-10H2,1-2H3;11-12H,5-8H2,1-4H3;3-8H2,1-2H3;3-6H2,1-2H3.
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;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?
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 has a molecular weight of 2242.24 g/mol, XLogP of 2.65, 77 rotatable bonds, 0 hydrogen bond donors, and 55 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;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 is sourced from PubChem (CID 158242183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).