tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate

C12H17BrO8 — CID 121011393

IUPACtetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate
SMILESCCC(C(=O)OC)(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H17BrO8/c1-6-11(7(14)18-2,8(15)19-3)12(13,9(16)20-4)10(17)21-5/h6H2,1-5H3
InChIKeyCYROBAQMZACYBR-UHFFFAOYSA-N
MW369.16 g/mol
LogP0.21
Rot. Bonds6

About tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate

tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate (PubChem CID 121011393) has the molecular formula C12H17BrO8 and a molecular weight of 369.16 g/mol. Its IUPAC name is tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate
PubChem CID121011393
Molecular FormulaC12H17BrO8
Molecular Weight369.16 g/mol
Exact Mass368.01
IUPAC Nametetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate
SMILESCCC(C(=O)OC)(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H17BrO8/c1-6-11(7(14)18-2,8(15)19-3)12(13,9(16)20-4)10(17)21-5/h6H2,1-5H3
InChIKeyCYROBAQMZACYBR-UHFFFAOYSA-N
XLogP0.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate (CID 121011393) is tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate is CCC(C(=O)OC)(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate?
The InChIKey is CYROBAQMZACYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO8/c1-6-11(7(14)18-2,8(15)19-3)12(13,9(16)20-4)10(17)21-5/h6H2,1-5H3.
What are the key properties of tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate?
tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate has a molecular weight of 369.16 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 121011393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).