2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate

C81H152O12 — CID 156621563

IUPAC2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCCOCCOCOCCOCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C81H152O12/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-47-57-65-80(84)92-76(59-51-43-37-19-15-11-7-3)61-53-45-41-49-55-63-78(82)90-73-71-86-67-69-88-75-89-70-68-87-72-74-91-79(83)64-56-50-42-46-54-62-77(60-52-44-38-20-16-12-8-4)93-81(85)66-58-48-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,76-77H,5-26,31-75H2,1-4H3/b29-27+,30-28+
InChIKeyPSSQACWIRWWOQP-QAVVBOBSSA-N
MW1318.09 g/mol
LogP23.74
Rot. Bonds78

About 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate

2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate (PubChem CID 156621563) has the molecular formula C81H152O12 and a molecular weight of 1318.09 g/mol. Its IUPAC name is 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
PubChem CID156621563
Molecular FormulaC81H152O12
Molecular Weight1318.09 g/mol
Exact Mass1317.13
IUPAC Name2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCCOCCOCOCCOCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C81H152O12/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-47-57-65-80(84)92-76(59-51-43-37-19-15-11-7-3)61-53-45-41-49-55-63-78(82)90-73-71-86-67-69-88-75-89-70-68-87-72-74-91-79(83)64-56-50-42-46-54-62-77(60-52-44-38-20-16-12-8-4)93-81(85)66-58-48-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,76-77H,5-26,31-75H2,1-4H3/b29-27+,30-28+
InChIKeyPSSQACWIRWWOQP-QAVVBOBSSA-N
XLogP23.74
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds78
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.09
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate?
The IUPAC name of 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate (CID 156621563) is 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate.
What is the SMILES notation for 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate?
The canonical SMILES for 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCCOCCOCOCCOCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate?
The InChIKey is PSSQACWIRWWOQP-QAVVBOBSSA-N. The full InChI is InChI=1S/C81H152O12/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-47-57-65-80(84)92-76(59-51-43-37-19-15-11-7-3)61-53-45-41-49-55-63-78(82)90-73-71-86-67-69-88-75-89-70-68-87-72-74-91-79(83)64-56-50-42-46-54-62-77(60-52-44-38-20-16-12-8-4)93-81(85)66-58-48-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,76-77H,5-26,31-75H2,1-4H3/b29-27+,30-28+.
What are the key properties of 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate?
2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate has a molecular weight of 1318.09 g/mol, XLogP of 23.74, 78 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate is sourced from PubChem (CID 156621563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).