3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C12H12Br4O4 — CID 70610556

IUPAC3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC)C(=O)O
InChIInChI=1S/C12H12Br4O4/c1-3-11(9(17)18)7(15)5(13)6(14)8(16)12(11,4-2)10(19)20/h3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyADIKPKQKSBNVOT-UHFFFAOYSA-N
MW539.84 g/mol
LogP4.96
Rot. Bonds4

About 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70610556) has the molecular formula C12H12Br4O4 and a molecular weight of 539.84 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70610556
Molecular FormulaC12H12Br4O4
Molecular Weight539.84 g/mol
Exact Mass535.75
IUPAC Name3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC)C(=O)O
InChIInChI=1S/C12H12Br4O4/c1-3-11(9(17)18)7(15)5(13)6(14)8(16)12(11,4-2)10(19)20/h3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyADIKPKQKSBNVOT-UHFFFAOYSA-N
XLogP4.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.84
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70610556) is 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC)C(=O)O.
What is the InChIKey of 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is ADIKPKQKSBNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br4O4/c1-3-11(9(17)18)7(15)5(13)6(14)8(16)12(11,4-2)10(19)20/h3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 539.84 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70610556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).