bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate

C18H26Br2O8 — CID 10951562

IUPACbis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESC[C@@H](OC(=O)/C(Br)=C(\Br)C(=O)O[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26Br2O8/c1-9(13(21)27-17(3,4)5)25-15(23)11(19)12(20)16(24)26-10(2)14(22)28-18(6,7)8/h9-10H,1-8H3/b12-11+/t9-,10-/m1/s1
InChIKeyQKFJRMJRGGGCFK-PMBNAOTOSA-N
MW530.21 g/mol
LogP3.53
Rot. Bonds6

About bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate

bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate (PubChem CID 10951562) has the molecular formula C18H26Br2O8 and a molecular weight of 530.21 g/mol. Its IUPAC name is bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namebis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
PubChem CID10951562
Molecular FormulaC18H26Br2O8
Molecular Weight530.21 g/mol
Exact Mass528.00
IUPAC Namebis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESC[C@@H](OC(=O)/C(Br)=C(\Br)C(=O)O[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26Br2O8/c1-9(13(21)27-17(3,4)5)25-15(23)11(19)12(20)16(24)26-10(2)14(22)28-18(6,7)8/h9-10H,1-8H3/b12-11+/t9-,10-/m1/s1
InChIKeyQKFJRMJRGGGCFK-PMBNAOTOSA-N
XLogP3.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.21
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate (CID 10951562) is bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate is C[C@@H](OC(=O)/C(Br)=C(\Br)C(=O)O[C@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The InChIKey is QKFJRMJRGGGCFK-PMBNAOTOSA-N. The full InChI is InChI=1S/C18H26Br2O8/c1-9(13(21)27-17(3,4)5)25-15(23)11(19)12(20)16(24)26-10(2)14(22)28-18(6,7)8/h9-10H,1-8H3/b12-11+/t9-,10-/m1/s1.
What are the key properties of bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate has a molecular weight of 530.21 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 10951562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).