potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate

C21H35Br2KNNaO11 — CID 160933751

IUPACpotassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate
SMILESBrC/C=C/CBr.C=C[C@H]1C[C@@]1(C(N)=O)C(=O)OC.CC(=O)[O-].CO.COC(=O)CC(=O)OC.C[O-].[K+].[Na+]
InChIInChI=1S/C8H11NO3.C5H8O4.C4H6Br2.C2H4O2.CH4O.CH3O.K.Na/c1-3-5-4-8(5,6(9)10)7(11)12-2;1-8-4(6)3-5(7)9-2;5-3-1-2-4-6;1-2(3)4;2*1-2;;/h3,5H,1,4H2,2H3,(H2,9,10);3H2,1-2H3;1-2H,3-4H2;1H3,(H,3,4);2H,1H3;1H3;;/q;;;;;-1;2*+1/p-1/b;;2-1+;;;;;/t5-,8+;;;;;;;/m0......./s1
InChIKeySTPJKUZXSXGYRT-CFXLFUAMSA-M
MW699.40 g/mol
LogP-6.76
Rot. Bonds7

About potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate

potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate (PubChem CID 160933751) has the molecular formula C21H35Br2KNNaO11 and a molecular weight of 699.40 g/mol. Its IUPAC name is potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate.

Molecular Properties

Compound Namepotassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate
PubChem CID160933751
Molecular FormulaC21H35Br2KNNaO11
Molecular Weight699.40 g/mol
Exact Mass697.01
IUPAC Namepotassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate
SMILESBrC/C=C/CBr.C=C[C@H]1C[C@@]1(C(N)=O)C(=O)OC.CC(=O)[O-].CO.COC(=O)CC(=O)OC.C[O-].[K+].[Na+]
InChIInChI=1S/C8H11NO3.C5H8O4.C4H6Br2.C2H4O2.CH4O.CH3O.K.Na/c1-3-5-4-8(5,6(9)10)7(11)12-2;1-8-4(6)3-5(7)9-2;5-3-1-2-4-6;1-2(3)4;2*1-2;;/h3,5H,1,4H2,2H3,(H2,9,10);3H2,1-2H3;1-2H,3-4H2;1H3,(H,3,4);2H,1H3;1H3;;/q;;;;;-1;2*+1/p-1/b;;2-1+;;;;;/t5-,8+;;;;;;;/m0......./s1
InChIKeySTPJKUZXSXGYRT-CFXLFUAMSA-M
XLogP-6.76
TPSA205.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.40
LogP ≤ 5-6.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate with MolForge

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Related Compounds

(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate
CID 134872426
dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143483
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
1-O'-(furan-3-ylmethyl) 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 13137097
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
methyl 2-ethenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 10856457
1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 57468327

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate?
The IUPAC name of potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate (CID 160933751) is potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate.
What is the SMILES notation for potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate?
The canonical SMILES for potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate is BrC/C=C/CBr.C=C[C@H]1C[C@@]1(C(N)=O)C(=O)OC.CC(=O)[O-].CO.COC(=O)CC(=O)OC.C[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate?
The InChIKey is STPJKUZXSXGYRT-CFXLFUAMSA-M. The full InChI is InChI=1S/C8H11NO3.C5H8O4.C4H6Br2.C2H4O2.CH4O.CH3O.K.Na/c1-3-5-4-8(5,6(9)10)7(11)12-2;1-8-4(6)3-5(7)9-2;5-3-1-2-4-6;1-2(3)4;2*1-2;;/h3,5H,1,4H2,2H3,(H2,9,10);3H2,1-2H3;1-2H,3-4H2;1H3,(H,3,4);2H,1H3;1H3;;/q;;;;;-1;2*+1/p-1/b;;2-1+;;;;;/t5-,8+;;;;;;;/m0......./s1.
What are the key properties of potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate?
potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate has a molecular weight of 699.40 g/mol, XLogP of -6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate is sourced from PubChem (CID 160933751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).