4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid

C27H36O9 — CID 87469826

IUPAC4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid
SMILESC=COCCCCc1c(CCCCOC=C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1CCCCOC=C
InChIInChI=1S/C27H36O9/c1-4-34-16-10-7-13-19-20(14-8-11-17-35-5-2)22(25(28)29)24(27(32)33)23(26(30)31)21(19)15-9-12-18-36-6-3/h4-6H,1-3,7-18H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyVEKHIARFAFLJCO-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.23
Rot. Bonds21

About 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid

4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid (PubChem CID 87469826) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid
PubChem CID87469826
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Name4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid
SMILESC=COCCCCc1c(CCCCOC=C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1CCCCOC=C
InChIInChI=1S/C27H36O9/c1-4-34-16-10-7-13-19-20(14-8-11-17-35-5-2)22(25(28)29)24(27(32)33)23(26(30)31)21(19)15-9-12-18-36-6-3/h4-6H,1-3,7-18H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyVEKHIARFAFLJCO-UHFFFAOYSA-N
XLogP5.23
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid (CID 87469826) is 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid is C=COCCCCc1c(CCCCOC=C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1CCCCOC=C.
What is the InChIKey of 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid?
The InChIKey is VEKHIARFAFLJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O9/c1-4-34-16-10-7-13-19-20(14-8-11-17-35-5-2)22(25(28)29)24(27(32)33)23(26(30)31)21(19)15-9-12-18-36-6-3/h4-6H,1-3,7-18H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid?
4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 5.23, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87469826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).