2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate

C25H38O6 — CID 175702840

IUPAC2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCC)c1
InChIInChI=1S/C25H38O6/c1-4-7-10-12-17-29-23(26)20-14-15-21(24(27)31-18-13-11-8-5-2)22(19-20)25(28)30-16-9-6-3/h14-15,19H,4-13,16-18H2,1-3H3
InChIKeyGKAUBLKNTQPCNY-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.12
Rot. Bonds16

About 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate

2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate (PubChem CID 175702840) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
PubChem CID175702840
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCC)c1
InChIInChI=1S/C25H38O6/c1-4-7-10-12-17-29-23(26)20-14-15-21(24(27)31-18-13-11-8-5-2)22(19-20)25(28)30-16-9-6-3/h14-15,19H,4-13,16-18H2,1-3H3
InChIKeyGKAUBLKNTQPCNY-UHFFFAOYSA-N
XLogP6.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.12
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

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
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-decoxycarbonylphthalic acid
CID 22757980
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate (CID 175702840) is 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCC)c1.
What is the InChIKey of 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate?
The InChIKey is GKAUBLKNTQPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-4-7-10-12-17-29-23(26)20-14-15-21(24(27)31-18-13-11-8-5-2)22(19-20)25(28)30-16-9-6-3/h14-15,19H,4-13,16-18H2,1-3H3.
What are the key properties of 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate?
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate has a molecular weight of 434.57 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 175702840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).