1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate

C33H54O6 — CID 42580152

IUPAC1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
SMILESCCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(C(=O)OC[C@@H](CC)CCCC)c1
InChIInChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3/t25-,26-,27+/m1/s1
InChIKeyKRADHMIOFJQKEZ-PFBJBMPXSA-N
MW546.79 g/mol
LogP8.81
Rot. Bonds21

About 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate

1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate (PubChem CID 42580152) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
PubChem CID42580152
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Name1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
SMILESCCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(C(=O)OC[C@@H](CC)CCCC)c1
InChIInChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3/t25-,26-,27+/m1/s1
InChIKeyKRADHMIOFJQKEZ-PFBJBMPXSA-N
XLogP8.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate with MolForge

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Related Compounds

1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 2-carbamoyl-4-hydroxybenzoate
CID 67824310
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate (CID 42580152) is 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate is CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(C(=O)OC[C@@H](CC)CCCC)c1.
What is the InChIKey of 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate?
The InChIKey is KRADHMIOFJQKEZ-PFBJBMPXSA-N. The full InChI is InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3/t25-,26-,27+/m1/s1.
What are the key properties of 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate?
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate has a molecular weight of 546.79 g/mol, XLogP of 8.81, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 42580152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).