(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane

C26H46Br2O8 — CID 161195875

IUPAC(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
SMILESBrC/C=C/CBr.C=CC1CC1(C(=O)OCC)C(=O)OCC.CC.CC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O4.C7H12O4.C4H6Br2.2C2H6/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3;1-3-10-6(8)5-7(9)11-4-2;5-3-1-2-4-6;2*1-2/h4,8H,1,5-7H2,2-3H3;3-5H2,1-2H3;1-2H,3-4H2;2*1-2H3/b;;2-1+;;
InChIKeyUUIIKYLCIVYLTG-XODSYJLDSA-N
MW646.45 g/mol
LogP6.19
Rot. Bonds11

About (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane

(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane (PubChem CID 161195875) has the molecular formula C26H46Br2O8 and a molecular weight of 646.45 g/mol. Its IUPAC name is (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane.

Molecular Properties

Compound Name(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
PubChem CID161195875
Molecular FormulaC26H46Br2O8
Molecular Weight646.45 g/mol
Exact Mass644.16
IUPAC Name(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
SMILESBrC/C=C/CBr.C=CC1CC1(C(=O)OCC)C(=O)OCC.CC.CC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O4.C7H12O4.C4H6Br2.2C2H6/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3;1-3-10-6(8)5-7(9)11-4-2;5-3-1-2-4-6;2*1-2/h4,8H,1,5-7H2,2-3H3;3-5H2,1-2H3;1-2H,3-4H2;2*1-2H3/b;;2-1+;;
InChIKeyUUIIKYLCIVYLTG-XODSYJLDSA-N
XLogP6.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
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
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
diethyl propanedioate;ethane
CID 123991095
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane?
The IUPAC name of (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane (CID 161195875) is (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane.
What is the SMILES notation for (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane?
The canonical SMILES for (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane is BrC/C=C/CBr.C=CC1CC1(C(=O)OCC)C(=O)OCC.CC.CC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane?
The InChIKey is UUIIKYLCIVYLTG-XODSYJLDSA-N. The full InChI is InChI=1S/C11H16O4.C7H12O4.C4H6Br2.2C2H6/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3;1-3-10-6(8)5-7(9)11-4-2;5-3-1-2-4-6;2*1-2/h4,8H,1,5-7H2,2-3H3;3-5H2,1-2H3;1-2H,3-4H2;2*1-2H3/b;;2-1+;;.
What are the key properties of (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane?
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane has a molecular weight of 646.45 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane is sourced from PubChem (CID 161195875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).