undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate

C73H112O17 — CID 101034130

IUPACundecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H112O17/c1-14-15-16-17-18-19-20-21-22-39-77-72(75)68-27-23-64(24-28-68)67-33-37-71(38-34-67)90-73(76)69-29-25-65(26-30-69)66-31-35-70(36-32-66)89-51-63(13)88-50-62(12)87-49-61(11)86-48-60(10)85-47-59(9)84-46-58(8)83-45-57(7)82-44-56(6)81-43-55(5)80-42-54(4)79-41-53(3)78-40-52(2)74/h23-38,52-63,74H,14-22,39-51H2,1-13H3
InChIKeyUMNKPRNZWLMGRN-UHFFFAOYSA-N
MW1261.68 g/mol
LogP14.14
Rot. Bonds51

About undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate

undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate (PubChem CID 101034130) has the molecular formula C73H112O17 and a molecular weight of 1261.68 g/mol. Its IUPAC name is undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Nameundecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate
PubChem CID101034130
Molecular FormulaC73H112O17
Molecular Weight1261.68 g/mol
Exact Mass1260.79
IUPAC Nameundecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H112O17/c1-14-15-16-17-18-19-20-21-22-39-77-72(75)68-27-23-64(24-28-68)67-33-37-71(38-34-67)90-73(76)69-29-25-65(26-30-69)66-31-35-70(36-32-66)89-51-63(13)88-50-62(12)87-49-61(11)86-48-60(10)85-47-59(9)84-46-58(8)83-45-57(7)82-44-56(6)81-43-55(5)80-42-54(4)79-41-53(3)78-40-52(2)74/h23-38,52-63,74H,14-22,39-51H2,1-13H3
InChIKeyUMNKPRNZWLMGRN-UHFFFAOYSA-N
XLogP14.14
TPSA183.59 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds51
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.68
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate with MolForge

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Related Compounds

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521

Frequently Asked Questions

What is the IUPAC name of undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate?
The IUPAC name of undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate (CID 101034130) is undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate?
The canonical SMILES for undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate is CCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)cc4)cc3)cc2)cc1.
What is the InChIKey of undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate?
The InChIKey is UMNKPRNZWLMGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H112O17/c1-14-15-16-17-18-19-20-21-22-39-77-72(75)68-27-23-64(24-28-68)67-33-37-71(38-34-67)90-73(76)69-29-25-65(26-30-69)66-31-35-70(36-32-66)89-51-63(13)88-50-62(12)87-49-61(11)86-48-60(10)85-47-59(9)84-46-58(8)83-45-57(7)82-44-56(6)81-43-55(5)80-42-54(4)79-41-53(3)78-40-52(2)74/h23-38,52-63,74H,14-22,39-51H2,1-13H3.
What are the key properties of undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate?
undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate has a molecular weight of 1261.68 g/mol, XLogP of 14.14, 51 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 101034130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).