4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid

C12H18Br2O4 — CID 175504746

IUPAC4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid
SMILESCC(C)(CC(Br)=C(Br)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18Br2O4/c1-11(2,9(15)16)5-7(13)8(14)6-12(3,4)10(17)18/h5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRIWOVFBPYAKMLT-UHFFFAOYSA-N
MW386.08 g/mol
LogP3.99
Rot. Bonds6

About 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid

4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid (PubChem CID 175504746) has the molecular formula C12H18Br2O4 and a molecular weight of 386.08 g/mol. Its IUPAC name is 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid.

Molecular Properties

Compound Name4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid
PubChem CID175504746
Molecular FormulaC12H18Br2O4
Molecular Weight386.08 g/mol
Exact Mass383.96
IUPAC Name4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid
SMILESCC(C)(CC(Br)=C(Br)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18Br2O4/c1-11(2,9(15)16)5-7(13)8(14)6-12(3,4)10(17)18/h5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRIWOVFBPYAKMLT-UHFFFAOYSA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.08
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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carbanide;2,2-dimethylbutanoic acid;vanadium
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4-[methoxy(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302588
(4E,6Z)-2,2,4,7-tetramethylnona-4,6-dienoic acid
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CID 65302363

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid?
The IUPAC name of 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid (CID 175504746) is 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid.
What is the SMILES notation for 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid?
The canonical SMILES for 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid is CC(C)(CC(Br)=C(Br)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid?
The InChIKey is RIWOVFBPYAKMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2O4/c1-11(2,9(15)16)5-7(13)8(14)6-12(3,4)10(17)18/h5-6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid?
4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid has a molecular weight of 386.08 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid is sourced from PubChem (CID 175504746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).