diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate

C10H13BrO6 — CID 11141386

IUPACdiethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate
SMILESCCOC(=O)/C(Br)=C(/OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H13BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h4-5H2,1-3H3/b8-7-
InChIKeyPROSDWXGDAGRKT-FPLPWBNLSA-N
MW309.11 g/mol
LogP1.28
Rot. Bonds5

About diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate

diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate (PubChem CID 11141386) has the molecular formula C10H13BrO6 and a molecular weight of 309.11 g/mol. Its IUPAC name is diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate
PubChem CID11141386
Molecular FormulaC10H13BrO6
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Namediethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate
SMILESCCOC(=O)/C(Br)=C(/OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H13BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h4-5H2,1-3H3/b8-7-
InChIKeyPROSDWXGDAGRKT-FPLPWBNLSA-N
XLogP1.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate?
The IUPAC name of diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate (CID 11141386) is diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate is CCOC(=O)/C(Br)=C(/OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate?
The InChIKey is PROSDWXGDAGRKT-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H13BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h4-5H2,1-3H3/b8-7-.
What are the key properties of diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate?
diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate has a molecular weight of 309.11 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-acetyloxy-3-bromobut-2-enedioate is sourced from PubChem (CID 11141386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).