4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate

C24H28O6 — CID 69232058

IUPAC4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCCCC
InChIInChI=1S/C24H28O6/c1-3-5-14-28-23(26)20-13-12-19(16-21(20)24(27)29-15-6-4-2)22(25)30-17-18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyKEYWIWAELFKIMT-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.96
Rot. Bonds11

About 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate

4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate (PubChem CID 69232058) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
PubChem CID69232058
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCCCC
InChIInChI=1S/C24H28O6/c1-3-5-14-28-23(26)20-13-12-19(16-21(20)24(27)29-15-6-4-2)22(25)30-17-18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyKEYWIWAELFKIMT-UHFFFAOYSA-N
XLogP4.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuterio(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-dicarboxylate
CID 169434204
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate (CID 69232058) is 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate is CCCCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCCCC.
What is the InChIKey of 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate?
The InChIKey is KEYWIWAELFKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-5-14-28-23(26)20-13-12-19(16-21(20)24(27)29-15-6-4-2)22(25)30-17-18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3.
What are the key properties of 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate?
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 69232058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).