decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

C112H126O20 — CID 58122012

IUPACdecabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C112H126O20/c1-13-104(4,94(114)124-65-84-46-26-15-27-47-84)75-106(6,96(116)126-67-86-50-30-17-31-51-86)77-108(8,98(118)128-69-88-54-34-19-35-55-88)79-110(10,100(120)130-71-90-58-38-21-39-59-90)81-112(12,102(122)132-73-92-62-42-23-43-63-92)82-111(11,101(121)131-72-91-60-40-22-41-61-91)80-109(9,99(119)129-70-89-56-36-20-37-57-89)78-107(7,97(117)127-68-87-52-32-18-33-53-87)76-105(5,95(115)125-66-85-48-28-16-29-49-85)74-103(2,3)93(113)123-64-83-44-24-14-25-45-83/h14-63H,13,64-82H2,1-12H3
InChIKeyHKKUGRWBSJYQSG-UHFFFAOYSA-N
MW1792.22 g/mol
LogP22.42
Rot. Bonds49

About decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (PubChem CID 58122012) has the molecular formula C112H126O20 and a molecular weight of 1792.22 g/mol. Its IUPAC name is decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.

Molecular Properties

Compound Namedecabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
PubChem CID58122012
Molecular FormulaC112H126O20
Molecular Weight1792.22 g/mol
Exact Mass1790.88
IUPAC Namedecabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C112H126O20/c1-13-104(4,94(114)124-65-84-46-26-15-27-47-84)75-106(6,96(116)126-67-86-50-30-17-31-51-86)77-108(8,98(118)128-69-88-54-34-19-35-55-88)79-110(10,100(120)130-71-90-58-38-21-39-59-90)81-112(12,102(122)132-73-92-62-42-23-43-63-92)82-111(11,101(121)131-72-91-60-40-22-41-61-91)80-109(9,99(119)129-70-89-56-36-20-37-57-89)78-107(7,97(117)127-68-87-52-32-18-33-53-87)76-105(5,95(115)125-66-85-48-28-16-29-49-85)74-103(2,3)93(113)123-64-83-44-24-14-25-45-83/h14-63H,13,64-82H2,1-12H3
InChIKeyHKKUGRWBSJYQSG-UHFFFAOYSA-N
XLogP22.42
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.22
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The IUPAC name of decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (CID 58122012) is decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.
What is the SMILES notation for decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The canonical SMILES for decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The InChIKey is HKKUGRWBSJYQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H126O20/c1-13-104(4,94(114)124-65-84-46-26-15-27-47-84)75-106(6,96(116)126-67-86-50-30-17-31-51-86)77-108(8,98(118)128-69-88-54-34-19-35-55-88)79-110(10,100(120)130-71-90-58-38-21-39-59-90)81-112(12,102(122)132-73-92-62-42-23-43-63-92)82-111(11,101(121)131-72-91-60-40-22-41-61-91)80-109(9,99(119)129-70-89-56-36-20-37-57-89)78-107(7,97(117)127-68-87-52-32-18-33-53-87)76-105(5,95(115)125-66-85-48-28-16-29-49-85)74-103(2,3)93(113)123-64-83-44-24-14-25-45-83/h14-63H,13,64-82H2,1-12H3.
What are the key properties of decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate has a molecular weight of 1792.22 g/mol, XLogP of 22.42, 49 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for decabenzyl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is sourced from PubChem (CID 58122012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).