diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate

C43H76O18 — CID 159786523

IUPACdiethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
SMILESC.CCC(=O)CC(=O)OC(C)(C)OC(C)(C)CC(=O)CC(C)=O.CCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC.CCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O6.C13H24O4.C7H12O4.C6H10O4.CH4/c1-7-12(18)9-14(20)21-16(5,6)22-15(3,4)10-13(19)8-11(2)17;1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2;1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2;/h7-10H2,1-6H3;7-9H2,1-6H3;3-5H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeyNIABJQJMIQEQMS-UHFFFAOYSA-N
MW881.06 g/mol
LogP6.46
Rot. Bonds24

About diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate

diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate (PubChem CID 159786523) has the molecular formula C43H76O18 and a molecular weight of 881.06 g/mol. Its IUPAC name is diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate.

Molecular Properties

Compound Namediethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
PubChem CID159786523
Molecular FormulaC43H76O18
Molecular Weight881.06 g/mol
Exact Mass880.50
IUPAC Namediethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
SMILESC.CCC(=O)CC(=O)OC(C)(C)OC(C)(C)CC(=O)CC(C)=O.CCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC.CCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O6.C13H24O4.C7H12O4.C6H10O4.CH4/c1-7-12(18)9-14(20)21-16(5,6)22-15(3,4)10-13(19)8-11(2)17;1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2;1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2;/h7-10H2,1-6H3;7-9H2,1-6H3;3-5H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeyNIABJQJMIQEQMS-UHFFFAOYSA-N
XLogP6.46
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The IUPAC name of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate (CID 159786523) is diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate.
What is the SMILES notation for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The canonical SMILES for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate is C.CCC(=O)CC(=O)OC(C)(C)OC(C)(C)CC(=O)CC(C)=O.CCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC.CCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The InChIKey is NIABJQJMIQEQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6.C13H24O4.C7H12O4.C6H10O4.CH4/c1-7-12(18)9-14(20)21-16(5,6)22-15(3,4)10-13(19)8-11(2)17;1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2;1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2;/h7-10H2,1-6H3;7-9H2,1-6H3;3-5H2,1-2H3;3-4H2,1-2H3;1H4.
What are the key properties of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate has a molecular weight of 881.06 g/mol, XLogP of 6.46, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate;methane;2-(2-methyl-4,6-dioxoheptan-2-yl)oxypropan-2-yl 3-oxopentanoate;2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate is sourced from PubChem (CID 159786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).