pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate

C56H64O10 — CID 70794224

IUPACpentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate
SMILESCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C56H64O10/c1-52(2,47(57)62-33-42-23-13-8-14-24-42)38-54(5,49(59)64-35-44-27-17-10-18-28-44)40-56(7,51(61)66-37-46-31-21-12-22-32-46)41-55(6,50(60)65-36-45-29-19-11-20-30-45)39-53(3,4)48(58)63-34-43-25-15-9-16-26-43/h8-32H,33-41H2,1-7H3
InChIKeyBKMAJSYXSOOTDD-UHFFFAOYSA-N
MW897.12 g/mol
LogP11.34
Rot. Bonds23

About pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate

pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate (PubChem CID 70794224) has the molecular formula C56H64O10 and a molecular weight of 897.12 g/mol. Its IUPAC name is pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

Compound Namepentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate
PubChem CID70794224
Molecular FormulaC56H64O10
Molecular Weight897.12 g/mol
Exact Mass896.45
IUPAC Namepentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate
SMILESCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C56H64O10/c1-52(2,47(57)62-33-42-23-13-8-14-24-42)38-54(5,49(59)64-35-44-27-17-10-18-28-44)40-56(7,51(61)66-37-46-31-21-12-22-32-46)41-55(6,50(60)65-36-45-29-19-11-20-30-45)39-53(3,4)48(58)63-34-43-25-15-9-16-26-43/h8-32H,33-41H2,1-7H3
InChIKeyBKMAJSYXSOOTDD-UHFFFAOYSA-N
XLogP11.34
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 3137244
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CID 10843367
CID 10843367
CID 53324713
CID 53324713
CID 67878429
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CID 584909
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CID 15399909
CID 15399909
CID 3938250
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CID 13845551
CID 13845551

Frequently Asked Questions

What is the IUPAC name of pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate?
The IUPAC name of pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate (CID 70794224) is pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate.
What is the SMILES notation for pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate?
The canonical SMILES for pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate is CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate?
The InChIKey is BKMAJSYXSOOTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64O10/c1-52(2,47(57)62-33-42-23-13-8-14-24-42)38-54(5,49(59)64-35-44-27-17-10-18-28-44)40-56(7,51(61)66-37-46-31-21-12-22-32-46)41-55(6,50(60)65-36-45-29-19-11-20-30-45)39-53(3,4)48(58)63-34-43-25-15-9-16-26-43/h8-32H,33-41H2,1-7H3.
What are the key properties of pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate?
pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate has a molecular weight of 897.12 g/mol, XLogP of 11.34, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentabenzyl 1,1,3,5,7,9-hexamethyldecane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 70794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).