3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid

C27H26O6 — CID 87694638

IUPAC3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
SMILESCCCCc1c(Cc2ccccc2)c(C(=O)O)c(Cc2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C27H26O6/c1-2-3-14-19-20(15-17-10-6-4-7-11-17)22(25(28)29)21(16-18-12-8-5-9-13-18)24(27(32)33)23(19)26(30)31/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXSASOLIWOMNORW-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.31
Rot. Bonds10

About 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid

3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid (PubChem CID 87694638) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
PubChem CID87694638
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
SMILESCCCCc1c(Cc2ccccc2)c(C(=O)O)c(Cc2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C27H26O6/c1-2-3-14-19-20(15-17-10-6-4-7-11-17)22(25(28)29)21(16-18-12-8-5-9-13-18)24(27(32)33)23(19)26(30)31/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyXSASOLIWOMNORW-UHFFFAOYSA-N
XLogP5.31
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
CID 150996195
butylbenzene;carbonic acid
CID 158278492
4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
CID 141413364
(2-butyl-3,4,5,6-tetraethylphenyl)-phenylmethanone
CID 15370927
carbonic acid;pentylbenzene
CID 157127683
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
CID 169224256

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid (CID 87694638) is 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid is CCCCc1c(Cc2ccccc2)c(C(=O)O)c(Cc2ccccc2)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid?
The InChIKey is XSASOLIWOMNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-2-3-14-19-20(15-17-10-6-4-7-11-17)22(25(28)29)21(16-18-12-8-5-9-13-18)24(27(32)33)23(19)26(30)31/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid?
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 87694638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).