dideuterio benzene-1,4-dicarboxylate

C8H6O4 — CID 56612848

IUPACdideuterio benzene-1,4-dicarboxylate
SMILES[2H]OC(=O)c1ccc(C(=O)O[2H])cc1
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i/hD2
InChIKeyKKEYFWRCBNTPAC-ZSJDYOACSA-N
MW168.14 g/mol
LogP1.08
Rot. Bonds2

About dideuterio benzene-1,4-dicarboxylate

dideuterio benzene-1,4-dicarboxylate (PubChem CID 56612848) has the molecular formula C8H6O4 and a molecular weight of 168.14 g/mol. Its IUPAC name is dideuterio benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedideuterio benzene-1,4-dicarboxylate
PubChem CID56612848
Molecular FormulaC8H6O4
Molecular Weight168.14 g/mol
Exact Mass168.04
IUPAC Namedideuterio benzene-1,4-dicarboxylate
SMILES[2H]OC(=O)c1ccc(C(=O)O[2H])cc1
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i/hD2
InChIKeyKKEYFWRCBNTPAC-ZSJDYOACSA-N
XLogP1.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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terephthalic acid
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ethene;terephthalic acid
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potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
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CID 175016500
lithium;copper;hydride;terephthalic acid
CID 175298386

Frequently Asked Questions

What is the IUPAC name of dideuterio benzene-1,4-dicarboxylate?
The IUPAC name of dideuterio benzene-1,4-dicarboxylate (CID 56612848) is dideuterio benzene-1,4-dicarboxylate.
What is the SMILES notation for dideuterio benzene-1,4-dicarboxylate?
The canonical SMILES for dideuterio benzene-1,4-dicarboxylate is [2H]OC(=O)c1ccc(C(=O)O[2H])cc1.
What is the InChIKey of dideuterio benzene-1,4-dicarboxylate?
The InChIKey is KKEYFWRCBNTPAC-ZSJDYOACSA-N. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i/hD2.
What are the key properties of dideuterio benzene-1,4-dicarboxylate?
dideuterio benzene-1,4-dicarboxylate has a molecular weight of 168.14 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio benzene-1,4-dicarboxylate is sourced from PubChem (CID 56612848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).