nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate

C100H112O18 — CID 59562090

IUPACnonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate
SMILESCC(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
InChIInChI=1S/C100H112O18/c1-92(2,83(101)110-57-74-39-21-12-22-40-74)66-94(5,85(103)112-59-76-43-25-14-26-44-76)68-96(7,87(105)114-61-78-47-29-16-30-48-78)70-98(9,89(107)116-63-80-51-33-18-34-52-80)72-100(11,91(109)118-65-82-55-37-20-38-56-82)73-99(10,90(108)117-64-81-53-35-19-36-54-81)71-97(8,88(106)115-62-79-49-31-17-32-50-79)69-95(6,86(104)113-60-77-45-27-15-28-46-77)67-93(3,4)84(102)111-58-75-41-23-13-24-42-75/h12-56H,57-73H2,1-11H3
InChIKeyDLRRUVAMLJHQNT-UHFFFAOYSA-N
MW1601.98 g/mol
LogP19.89
Rot. Bonds43

About nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate

nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate (PubChem CID 59562090) has the molecular formula C100H112O18 and a molecular weight of 1601.98 g/mol. Its IUPAC name is nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate.

Molecular Properties

Compound Namenonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate
PubChem CID59562090
Molecular FormulaC100H112O18
Molecular Weight1601.98 g/mol
Exact Mass1600.78
IUPAC Namenonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate
SMILESCC(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
InChIInChI=1S/C100H112O18/c1-92(2,83(101)110-57-74-39-21-12-22-40-74)66-94(5,85(103)112-59-76-43-25-14-26-44-76)68-96(7,87(105)114-61-78-47-29-16-30-48-78)70-98(9,89(107)116-63-80-51-33-18-34-52-80)72-100(11,91(109)118-65-82-55-37-20-38-56-82)73-99(10,90(108)117-64-81-53-35-19-36-54-81)71-97(8,88(106)115-62-79-49-31-17-32-50-79)69-95(6,86(104)113-60-77-45-27-15-28-46-77)67-93(3,4)84(102)111-58-75-41-23-13-24-42-75/h12-56H,57-73H2,1-11H3
InChIKeyDLRRUVAMLJHQNT-UHFFFAOYSA-N
XLogP19.89
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.98
LogP ≤ 519.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate?
The IUPAC name of nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate (CID 59562090) is nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate.
What is the SMILES notation for nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate?
The canonical SMILES for nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate is 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.
What is the InChIKey of nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate?
The InChIKey is DLRRUVAMLJHQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H112O18/c1-92(2,83(101)110-57-74-39-21-12-22-40-74)66-94(5,85(103)112-59-76-43-25-14-26-44-76)68-96(7,87(105)114-61-78-47-29-16-30-48-78)70-98(9,89(107)116-63-80-51-33-18-34-52-80)72-100(11,91(109)118-65-82-55-37-20-38-56-82)73-99(10,90(108)117-64-81-53-35-19-36-54-81)71-97(8,88(106)115-62-79-49-31-17-32-50-79)69-95(6,86(104)113-60-77-45-27-15-28-46-77)67-93(3,4)84(102)111-58-75-41-23-13-24-42-75/h12-56H,57-73H2,1-11H3.
What are the key properties of nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate?
nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate has a molecular weight of 1601.98 g/mol, XLogP of 19.89, 43 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate is sourced from PubChem (CID 59562090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).