bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate

C16H22Br2O8 — CID 10940060

IUPACbis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESCC(C)OC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C16H22Br2O8/c1-7(2)23-13(19)9(5)25-15(21)11(17)12(18)16(22)26-10(6)14(20)24-8(3)4/h7-10H,1-6H3/b12-11+/t9-,10-/m0/s1
InChIKeyVBCDSRXJSGSMLV-UIMDQTJZSA-N
MW502.15 g/mol
LogP2.75
Rot. Bonds8

About bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate

bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate (PubChem CID 10940060) has the molecular formula C16H22Br2O8 and a molecular weight of 502.15 g/mol. Its IUPAC name is bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate
PubChem CID10940060
Molecular FormulaC16H22Br2O8
Molecular Weight502.15 g/mol
Exact Mass499.97
IUPAC Namebis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESCC(C)OC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C16H22Br2O8/c1-7(2)23-13(19)9(5)25-15(21)11(17)12(18)16(22)26-10(6)14(20)24-8(3)4/h7-10H,1-6H3/b12-11+/t9-,10-/m0/s1
InChIKeyVBCDSRXJSGSMLV-UIMDQTJZSA-N
XLogP2.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.15
LogP ≤ 52.75
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[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate (CID 10940060) is bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate is CC(C)OC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC(C)C.
What is the InChIKey of bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The InChIKey is VBCDSRXJSGSMLV-UIMDQTJZSA-N. The full InChI is InChI=1S/C16H22Br2O8/c1-7(2)23-13(19)9(5)25-15(21)11(17)12(18)16(22)26-10(6)14(20)24-8(3)4/h7-10H,1-6H3/b12-11+/t9-,10-/m0/s1.
What are the key properties of bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate has a molecular weight of 502.15 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 10940060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).