diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate

C96H138O44 — CID 157081040

IUPACdiethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCC(C(=O)OC)C(=O)OC.C=C(C)C(=O)OCCCCOC(=O)CC(C)=O.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)CC(C(=O)OCC)C(=O)OCC.C=CC(=O)CCC(=O)CC(C)=O.C=CC(=O)OCC(C)OC(=O)CC(C)=O.C=CC(=O)OCCCCCCOC(=O)CC(C)=O.C=CC(=O)OCCCCOC(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C13H20O5.C12H18O5.C11H16O6.2C11H16O5.2C10H14O5.C9H12O5.C9H12O3/c1-3-12(15)17-8-6-4-5-7-9-18-13(16)10-11(2)14;1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13;1-7(2)9(12)17-6-5-8(10(13)15-3)11(14)16-4;1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3;1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-4-9(12)14-6-8(3)15-10(13)5-7(2)11;1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-3-8(11)4-5-9(12)6-7(2)10/h3H,1,4-10H2,2H3;1,4-8H2,2-3H3;8H,1,5-6H2,2-4H3;4,9H,1,5-7H2,2-3H3;3H,1,4-8H2,2H3;1,4-6H2,2-3H3;4,8H,1,5-6H2,2-3H3;3H,1,4-6H2,2H3;3H,1,4-6H2,2H3
InChIKeyADNTZWDMHZAOKS-UHFFFAOYSA-N
MW1996.12 g/mol
LogP8.12
Rot. Bonds63

About diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate

diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate (PubChem CID 157081040) has the molecular formula C96H138O44 and a molecular weight of 1996.12 g/mol. Its IUPAC name is diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Namediethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate
PubChem CID157081040
Molecular FormulaC96H138O44
Molecular Weight1996.12 g/mol
Exact Mass1994.86
IUPAC Namediethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCC(C(=O)OC)C(=O)OC.C=C(C)C(=O)OCCCCOC(=O)CC(C)=O.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)CC(C(=O)OCC)C(=O)OCC.C=CC(=O)CCC(=O)CC(C)=O.C=CC(=O)OCC(C)OC(=O)CC(C)=O.C=CC(=O)OCCCCCCOC(=O)CC(C)=O.C=CC(=O)OCCCCOC(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C13H20O5.C12H18O5.C11H16O6.2C11H16O5.2C10H14O5.C9H12O5.C9H12O3/c1-3-12(15)17-8-6-4-5-7-9-18-13(16)10-11(2)14;1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13;1-7(2)9(12)17-6-5-8(10(13)15-3)11(14)16-4;1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3;1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-4-9(12)14-6-8(3)15-10(13)5-7(2)11;1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-3-8(11)4-5-9(12)6-7(2)10/h3H,1,4-10H2,2H3;1,4-8H2,2-3H3;8H,1,5-6H2,2-4H3;4,9H,1,5-7H2,2-3H3;3H,1,4-8H2,2H3;1,4-6H2,2-3H3;4,8H,1,5-6H2,2-3H3;3H,1,4-6H2,2H3;3H,1,4-6H2,2H3
InChIKeyADNTZWDMHZAOKS-UHFFFAOYSA-N
XLogP8.12
TPSA617.80 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds63
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.12
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate with MolForge

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Related Compounds

[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate;[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 3-oxobutanoate;3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-(2-prop-2-enoyloxyethoxy)ethyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate;3-prop-2-enoyloxypropyl 3-oxobutanoate
CID 158151141
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate
CID 155215585

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate?
The IUPAC name of diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate (CID 157081040) is diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate.
What is the SMILES notation for diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate?
The canonical SMILES for diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate is C=C(C)C(=O)OCCC(C(=O)OC)C(=O)OC.C=C(C)C(=O)OCCCCOC(=O)CC(C)=O.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)CC(C(=O)OCC)C(=O)OCC.C=CC(=O)CCC(=O)CC(C)=O.C=CC(=O)OCC(C)OC(=O)CC(C)=O.C=CC(=O)OCCCCCCOC(=O)CC(C)=O.C=CC(=O)OCCCCOC(=O)CC(C)=O.C=CC(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate?
The InChIKey is ADNTZWDMHZAOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5.C12H18O5.C11H16O6.2C11H16O5.2C10H14O5.C9H12O5.C9H12O3/c1-3-12(15)17-8-6-4-5-7-9-18-13(16)10-11(2)14;1-9(2)12(15)17-7-5-4-6-16-11(14)8-10(3)13;1-7(2)9(12)17-6-5-8(10(13)15-3)11(14)16-4;1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3;1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12;1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-4-9(12)14-6-8(3)15-10(13)5-7(2)11;1-3-8(11)13-4-5-14-9(12)6-7(2)10;1-3-8(11)4-5-9(12)6-7(2)10/h3H,1,4-10H2,2H3;1,4-8H2,2-3H3;8H,1,5-6H2,2-4H3;4,9H,1,5-7H2,2-3H3;3H,1,4-8H2,2H3;1,4-6H2,2-3H3;4,8H,1,5-6H2,2-3H3;3H,1,4-6H2,2H3;3H,1,4-6H2,2H3.
What are the key properties of diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate?
diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate has a molecular weight of 1996.12 g/mol, XLogP of 8.12, 63 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxobut-3-enyl)propanedioate;dimethyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;non-8-ene-2,4,7-trione;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;6-prop-2-enoyloxyhexyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate is sourced from PubChem (CID 157081040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).