diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate

C14H20Br2O4 — CID 25146478

IUPACdiethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate
SMILESC=C(Br)CC(CC(C(=O)OCC)C(=O)OCC)C(=C)Br
InChIInChI=1S/C14H20Br2O4/c1-5-19-13(17)12(14(18)20-6-2)8-11(10(4)16)7-9(3)15/h11-12H,3-8H2,1-2H3
InChIKeyAEURNHJWCSJFTF-UHFFFAOYSA-N
MW412.12 g/mol
LogP3.94
Rot. Bonds9

About diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate

diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate (PubChem CID 25146478) has the molecular formula C14H20Br2O4 and a molecular weight of 412.12 g/mol. Its IUPAC name is diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate
PubChem CID25146478
Molecular FormulaC14H20Br2O4
Molecular Weight412.12 g/mol
Exact Mass409.97
IUPAC Namediethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate
SMILESC=C(Br)CC(CC(C(=O)OCC)C(=O)OCC)C(=C)Br
InChIInChI=1S/C14H20Br2O4/c1-5-19-13(17)12(14(18)20-6-2)8-11(10(4)16)7-9(3)15/h11-12H,3-8H2,1-2H3
InChIKeyAEURNHJWCSJFTF-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate (CID 25146478) is diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate is C=C(Br)CC(CC(C(=O)OCC)C(=O)OCC)C(=C)Br.
What is the InChIKey of diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate?
The InChIKey is AEURNHJWCSJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O4/c1-5-19-13(17)12(14(18)20-6-2)8-11(10(4)16)7-9(3)15/h11-12H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate?
diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate has a molecular weight of 412.12 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-bromo-2-(1-bromoethenyl)pent-4-enyl]propanedioate is sourced from PubChem (CID 25146478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).