2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate

C75H116O9 — CID 91266361

IUPAC2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)OCC(COC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-79-70(10-4)73(76)82-67-69(84-75(78)72(12-6)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-83-74(77)71(11-5)80-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69-72H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3
InChIKeyIVOMGZYVCYZNOP-UHFFFAOYSA-N
MW1161.74 g/mol
LogP20.14
Rot. Bonds56

About 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate

2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate (PubChem CID 91266361) has the molecular formula C75H116O9 and a molecular weight of 1161.74 g/mol. Its IUPAC name is 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate.

Molecular Properties

Compound Name2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
PubChem CID91266361
Molecular FormulaC75H116O9
Molecular Weight1161.74 g/mol
Exact Mass1160.86
IUPAC Name2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)OCC(COC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-79-70(10-4)73(76)82-67-69(84-75(78)72(12-6)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-83-74(77)71(11-5)80-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69-72H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3
InChIKeyIVOMGZYVCYZNOP-UHFFFAOYSA-N
XLogP20.14
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds56
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.74
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The IUPAC name of 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate (CID 91266361) is 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate.
What is the SMILES notation for 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The canonical SMILES for 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)OCC(COC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)C(CC)OCCCCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The InChIKey is IVOMGZYVCYZNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-79-70(10-4)73(76)82-67-69(84-75(78)72(12-6)81-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-83-74(77)71(11-5)80-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69-72H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3.
What are the key properties of 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate has a molecular weight of 1161.74 g/mol, XLogP of 20.14, 56 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-icosa-5,8,11,14,17-pentaenoxybutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate is sourced from PubChem (CID 91266361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).