6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid

C24H28O6 — CID 87694909

IUPAC6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
SMILESCCCCc1c(Cc2ccccc2)c(C(=O)O)c(C(=O)O)c(CCCC)c1C(=O)O
InChIInChI=1S/C24H28O6/c1-3-5-12-16-18(14-15-10-8-7-9-11-15)21(24(29)30)20(23(27)28)17(13-6-4-2)19(16)22(25)26/h7-11H,3-6,12-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHYLOEAUQEZJAFK-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.06
Rot. Bonds11

About 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid

6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid (PubChem CID 87694909) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
PubChem CID87694909
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
SMILESCCCCc1c(Cc2ccccc2)c(C(=O)O)c(C(=O)O)c(CCCC)c1C(=O)O
InChIInChI=1S/C24H28O6/c1-3-5-12-16-18(14-15-10-8-7-9-11-15)21(24(29)30)20(23(27)28)17(13-6-4-2)19(16)22(25)26/h7-11H,3-6,12-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHYLOEAUQEZJAFK-UHFFFAOYSA-N
XLogP5.06
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
CID 150996195
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
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 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid (CID 87694909) is 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid is CCCCc1c(Cc2ccccc2)c(C(=O)O)c(C(=O)O)c(CCCC)c1C(=O)O.
What is the InChIKey of 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid?
The InChIKey is HYLOEAUQEZJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-5-12-16-18(14-15-10-8-7-9-11-15)21(24(29)30)20(23(27)28)17(13-6-4-2)19(16)22(25)26/h7-11H,3-6,12-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid?
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 87694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).