methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate

C74H8O5 — CID 118490166

IUPACmethyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C(=O)OC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C74H8O5/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-77-71-68-70(74(75)76-4)69-72(78-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)73(71)79-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h1-3,68-69H,4H3
InChIKeyGIDDLLNGPCXTEM-UHFFFAOYSA-N
MW976.87 g/mol
LogP1.48
Rot. Bonds4

About methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate

methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate (PubChem CID 118490166) has the molecular formula C74H8O5 and a molecular weight of 976.87 g/mol. Its IUPAC name is methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate
PubChem CID118490166
Molecular FormulaC74H8O5
Molecular Weight976.87 g/mol
Exact Mass976.04
IUPAC Namemethyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C(=O)OC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C74H8O5/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-77-71-68-70(74(75)76-4)69-72(78-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)73(71)79-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h1-3,68-69H,4H3
InChIKeyGIDDLLNGPCXTEM-UHFFFAOYSA-N
XLogP1.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500976.87
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate with MolForge

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Related Compounds

methyl 4-octa-1,3,5,7-tetraynoxybenzoate
CID 58627149
methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
CID 59046859
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate
CID 165085099
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 8-methoxy-4-methylquinoline-6-carboxylate
CID 71521814
methyl 3,4,5-tripropoxybenzoate
CID 19820325
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate?
The IUPAC name of methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate (CID 118490166) is methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate.
What is the SMILES notation for methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate?
The canonical SMILES for methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(C(=O)OC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.
What is the InChIKey of methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate?
The InChIKey is GIDDLLNGPCXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H8O5/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-77-71-68-70(74(75)76-4)69-72(78-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)73(71)79-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h1-3,68-69H,4H3.
What are the key properties of methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate?
methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate has a molecular weight of 976.87 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate is sourced from PubChem (CID 118490166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).