bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate

C16H20Br2O4 — CID 23502142

IUPACbis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1cc(Br)c(Br)cc1C(=O)OCC(C)C
InChIInChI=1S/C16H20Br2O4/c1-9(2)7-21-15(19)11-5-13(17)14(18)6-12(11)16(20)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyWOLDPZMQCZKLKB-UHFFFAOYSA-N
MW436.14 g/mol
LogP4.84
Rot. Bonds6

About bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate

bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate (PubChem CID 23502142) has the molecular formula C16H20Br2O4 and a molecular weight of 436.14 g/mol. Its IUPAC name is bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
PubChem CID23502142
Molecular FormulaC16H20Br2O4
Molecular Weight436.14 g/mol
Exact Mass433.97
IUPAC Namebis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1cc(Br)c(Br)cc1C(=O)OCC(C)C
InChIInChI=1S/C16H20Br2O4/c1-9(2)7-21-15(19)11-5-13(17)14(18)6-12(11)16(20)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyWOLDPZMQCZKLKB-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.14
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
CID 156881818
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
2-methylpropyl 2,5-difluorobenzoate
CID 74788614

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate (CID 23502142) is bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate is CC(C)COC(=O)c1cc(Br)c(Br)cc1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate?
The InChIKey is WOLDPZMQCZKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O4/c1-9(2)7-21-15(19)11-5-13(17)14(18)6-12(11)16(20)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate?
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate has a molecular weight of 436.14 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).