tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate

C32H58O6 — CID 174160323

IUPACtris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)C1CC(C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C32H58O6/c1-7-13-16-24(10-4)21-36-30(33)27-19-28(31(34)37-22-25(11-5)17-14-8-2)29(20-27)32(35)38-23-26(12-6)18-15-9-3/h24-29H,7-23H2,1-6H3
InChIKeyHJRADMCCBMDJDR-UHFFFAOYSA-N
MW538.81 g/mol
LogP7.91
Rot. Bonds21

About tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate

tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate (PubChem CID 174160323) has the molecular formula C32H58O6 and a molecular weight of 538.81 g/mol. Its IUPAC name is tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
PubChem CID174160323
Molecular FormulaC32H58O6
Molecular Weight538.81 g/mol
Exact Mass538.42
IUPAC Nametris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)C1CC(C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C32H58O6/c1-7-13-16-24(10-4)21-36-30(33)27-19-28(31(34)37-22-25(11-5)17-14-8-2)29(20-27)32(35)38-23-26(12-6)18-15-9-3/h24-29H,7-23H2,1-6H3
InChIKeyHJRADMCCBMDJDR-UHFFFAOYSA-N
XLogP7.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
2-ethylhexyl 4-(methylamino)oxolane-3-carboxylate
CID 66265491
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate?
The IUPAC name of tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate (CID 174160323) is tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate?
The canonical SMILES for tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate is CCCCC(CC)COC(=O)C1CC(C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C1.
What is the InChIKey of tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate?
The InChIKey is HJRADMCCBMDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O6/c1-7-13-16-24(10-4)21-36-30(33)27-19-28(31(34)37-22-25(11-5)17-14-8-2)29(20-27)32(35)38-23-26(12-6)18-15-9-3/h24-29H,7-23H2,1-6H3.
What are the key properties of tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate?
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate has a molecular weight of 538.81 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate is sourced from PubChem (CID 174160323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).