dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid

C38H52O24 — CID 158058133

IUPACdimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid
SMILESC=C(CC(=O)O)C(C)=O.C=C(CC(=O)O)C(C)=O.C=C(CC(=O)OC)C(=O)OC.CC(=O)/C(C)=C/C(=O)O.CC(=O)/C=C/C(=O)O.COC(=O)CC(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C7H10O4.3C6H8O3.C5H8O4.C5H6O3.C3H4O4/c1-5(7(9)11-3)4-6(8)10-2;3*1-4(5(2)7)3-6(8)9;1-8-4(6)3-5(7)9-2;1-4(6)2-3-5(7)8;4-2(5)1-3(6)7/h1,4H2,2-3H3;3H,1-2H3,(H,8,9);2*1,3H2,2H3,(H,8,9);3H2,1-2H3;2-3H,1H3,(H,7,8);1H2,(H,4,5)(H,6,7)/b;4-3+;;;;3-2+;
InChIKeyFKHXUMXARUHEIE-PVHOBCPRSA-N
MW892.81 g/mol
LogP1.58
Rot. Bonds17

About dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid

dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid (PubChem CID 158058133) has the molecular formula C38H52O24 and a molecular weight of 892.81 g/mol. Its IUPAC name is dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid.

Molecular Properties

Compound Namedimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid
PubChem CID158058133
Molecular FormulaC38H52O24
Molecular Weight892.81 g/mol
Exact Mass892.28
IUPAC Namedimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid
SMILESC=C(CC(=O)O)C(C)=O.C=C(CC(=O)O)C(C)=O.C=C(CC(=O)OC)C(=O)OC.CC(=O)/C(C)=C/C(=O)O.CC(=O)/C=C/C(=O)O.COC(=O)CC(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C7H10O4.3C6H8O3.C5H8O4.C5H6O3.C3H4O4/c1-5(7(9)11-3)4-6(8)10-2;3*1-4(5(2)7)3-6(8)9;1-8-4(6)3-5(7)9-2;1-4(6)2-3-5(7)8;4-2(5)1-3(6)7/h1,4H2,2-3H3;3H,1-2H3,(H,8,9);2*1,3H2,2H3,(H,8,9);3H2,1-2H3;2-3H,1H3,(H,7,8);1H2,(H,4,5)(H,6,7)/b;4-3+;;;;3-2+;
InChIKeyFKHXUMXARUHEIE-PVHOBCPRSA-N
XLogP1.58
TPSA397.28 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.81
LogP ≤ 51.58
H-Bond Donors ≤ 56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid with MolForge

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Related Compounds

3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-[2-(carboxymethyl)prop-2-enoyloxycarbonyl]but-3-enoic acid;(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 118513956
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
CID 157215300
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid?
The IUPAC name of dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid (CID 158058133) is dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid.
What is the SMILES notation for dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid?
The canonical SMILES for dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid is C=C(CC(=O)O)C(C)=O.C=C(CC(=O)O)C(C)=O.C=C(CC(=O)OC)C(=O)OC.CC(=O)/C(C)=C/C(=O)O.CC(=O)/C=C/C(=O)O.COC(=O)CC(=O)OC.O=C(O)CC(=O)O.
What is the InChIKey of dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid?
The InChIKey is FKHXUMXARUHEIE-PVHOBCPRSA-N. The full InChI is InChI=1S/C7H10O4.3C6H8O3.C5H8O4.C5H6O3.C3H4O4/c1-5(7(9)11-3)4-6(8)10-2;3*1-4(5(2)7)3-6(8)9;1-8-4(6)3-5(7)9-2;1-4(6)2-3-5(7)8;4-2(5)1-3(6)7/h1,4H2,2-3H3;3H,1-2H3,(H,8,9);2*1,3H2,2H3,(H,8,9);3H2,1-2H3;2-3H,1H3,(H,7,8);1H2,(H,4,5)(H,6,7)/b;4-3+;;;;3-2+;.
What are the key properties of dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid?
dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid has a molecular weight of 892.81 g/mol, XLogP of 1.58, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidenebutanedioate;dimethyl propanedioate;bis(3-methylidene-4-oxopentanoic acid);(E)-3-methyl-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid;propanedioic acid is sourced from PubChem (CID 158058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).