3-benzylbenzene-1,2,4-tricarboxylic acid

C16H12O6 — CID 175791914

IUPAC3-benzylbenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C16H12O6/c17-14(18)10-6-7-11(15(19)20)13(16(21)22)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGRWJHBLDRJYCJK-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.37
Rot. Bonds5

About 3-benzylbenzene-1,2,4-tricarboxylic acid

3-benzylbenzene-1,2,4-tricarboxylic acid (PubChem CID 175791914) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-benzylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-benzylbenzene-1,2,4-tricarboxylic acid
PubChem CID175791914
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name3-benzylbenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C16H12O6/c17-14(18)10-6-7-11(15(19)20)13(16(21)22)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGRWJHBLDRJYCJK-UHFFFAOYSA-N
XLogP2.37
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 66633539
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CID 22593474
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CID 157450926
4-benzyl-2-chlorobenzoic acid
CID 150746352
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
CID 169224256
2-benzoyl-3-benzyl-4-ethenylbenzoic acid
CID 68789435
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
3-acetamido-2-benzyl-4-hydroxybenzoic acid
CID 146409348
2-[[4-[(2-carboxy-6-hydroxyphenyl)methyl]phenyl]methyl]-3-hydroxybenzoic acid
CID 70452171
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
3-benzyl-2,4,5-trifluorobenzoic acid
CID 139623097

Frequently Asked Questions

What is the IUPAC name of 3-benzylbenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3-benzylbenzene-1,2,4-tricarboxylic acid (CID 175791914) is 3-benzylbenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-benzylbenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-benzylbenzene-1,2,4-tricarboxylic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 3-benzylbenzene-1,2,4-tricarboxylic acid?
The InChIKey is GRWJHBLDRJYCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c17-14(18)10-6-7-11(15(19)20)13(16(21)22)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 3-benzylbenzene-1,2,4-tricarboxylic acid?
3-benzylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175791914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).