didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate

C85H160O9 — CID 162098276

IUPACdidocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H94O4.C33H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-55-51(53)49-45-41-42-46-50(49)52(54)56-48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(37)38-31-33(28-34,29-35)30-36/h41-42,45-46H,3-40,43-44,47-48H2,1-2H3;34-36H,2-31H2,1H3
InChIKeyZENQZMRZZQNZJU-UHFFFAOYSA-N
MW1326.21 g/mol
LogP26.30
Rot. Bonds75

About didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate

didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate (PubChem CID 162098276) has the molecular formula C85H160O9 and a molecular weight of 1326.21 g/mol. Its IUPAC name is didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate.

Molecular Properties

Compound Namedidocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate
PubChem CID162098276
Molecular FormulaC85H160O9
Molecular Weight1326.21 g/mol
Exact Mass1325.21
IUPAC Namedidocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H94O4.C33H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-55-51(53)49-45-41-42-46-50(49)52(54)56-48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(37)38-31-33(28-34,29-35)30-36/h41-42,45-46H,3-40,43-44,47-48H2,1-2H3;34-36H,2-31H2,1H3
InChIKeyZENQZMRZZQNZJU-UHFFFAOYSA-N
XLogP26.30
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds75
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.21
LogP ≤ 526.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate?
The IUPAC name of didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate (CID 162098276) is didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate.
What is the SMILES notation for didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate?
The canonical SMILES for didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate?
The InChIKey is ZENQZMRZZQNZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94O4.C33H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-55-51(53)49-45-41-42-46-50(49)52(54)56-48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(37)38-31-33(28-34,29-35)30-36/h41-42,45-46H,3-40,43-44,47-48H2,1-2H3;34-36H,2-31H2,1H3.
What are the key properties of didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate?
didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate has a molecular weight of 1326.21 g/mol, XLogP of 26.30, 75 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate is sourced from PubChem (CID 162098276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).