1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate

C12H18Br2O4 — CID 18454952

IUPAC1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/Br)C(=O)OBr
InChIInChI=1S/C12H18Br2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3/b10-9+
InChIKeyXSENYKIYWRBDPJ-MDZDMXLPSA-N
MW386.08 g/mol
LogP4.02
Rot. Bonds8

About 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate

1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate (PubChem CID 18454952) has the molecular formula C12H18Br2O4 and a molecular weight of 386.08 g/mol. Its IUPAC name is 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate.

Molecular Properties

Compound Name1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate
PubChem CID18454952
Molecular FormulaC12H18Br2O4
Molecular Weight386.08 g/mol
Exact Mass383.96
IUPAC Name1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/Br)C(=O)OBr
InChIInChI=1S/C12H18Br2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3/b10-9+
InChIKeyXSENYKIYWRBDPJ-MDZDMXLPSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.08
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate?
The IUPAC name of 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate (CID 18454952) is 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate.
What is the SMILES notation for 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate?
The canonical SMILES for 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate is CCCCOC(=O)/C(CCCC)=C(/Br)C(=O)OBr.
What is the InChIKey of 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate?
The InChIKey is XSENYKIYWRBDPJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18Br2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3/b10-9+.
What are the key properties of 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate?
1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate has a molecular weight of 386.08 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-bromo 4-O-butyl (E)-2-bromo-3-butylbut-2-enedioate is sourced from PubChem (CID 18454952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).