1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate

C32H60O6 — CID 124824126

IUPAC1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
SMILESCCCCC(CC)COC(=O)CCC(CCC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@H](CC)CCCC
InChIInChI=1S/C32H60O6/c1-7-13-16-26(10-4)23-36-30(33)21-19-29(32(35)38-25-28(12-6)18-15-9-3)20-22-31(34)37-24-27(11-5)17-14-8-2/h26-29H,7-25H2,1-6H3/t26-,27?,28-,29?/m1/s1
InChIKeyDTEJTNWLYJARIR-WIQXCWHSSA-N
MW540.83 g/mol
LogP8.44
Rot. Bonds25

About 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate

1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate (PubChem CID 124824126) has the molecular formula C32H60O6 and a molecular weight of 540.83 g/mol. Its IUPAC name is 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
PubChem CID124824126
Molecular FormulaC32H60O6
Molecular Weight540.83 g/mol
Exact Mass540.44
IUPAC Name1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
SMILESCCCCC(CC)COC(=O)CCC(CCC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@H](CC)CCCC
InChIInChI=1S/C32H60O6/c1-7-13-16-26(10-4)23-36-30(33)21-19-29(32(35)38-25-28(12-6)18-15-9-3)20-22-31(34)37-24-27(11-5)17-14-8-2/h26-29H,7-25H2,1-6H3/t26-,27?,28-,29?/m1/s1
InChIKeyDTEJTNWLYJARIR-WIQXCWHSSA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 4-methylpentanoate
CID 134988368
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate?
The IUPAC name of 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate (CID 124824126) is 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate is CCCCC(CC)COC(=O)CCC(CCC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@H](CC)CCCC.
What is the InChIKey of 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate?
The InChIKey is DTEJTNWLYJARIR-WIQXCWHSSA-N. The full InChI is InChI=1S/C32H60O6/c1-7-13-16-26(10-4)23-36-30(33)21-19-29(32(35)38-25-28(12-6)18-15-9-3)20-22-31(34)37-24-27(11-5)17-14-8-2/h26-29H,7-25H2,1-6H3/t26-,27?,28-,29?/m1/s1.
What are the key properties of 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate?
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate has a molecular weight of 540.83 g/mol, XLogP of 8.44, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate is sourced from PubChem (CID 124824126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).