bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate

C80H146O8S — CID 71429152

IUPACbis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C80H146O8S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85-77(81)73-75(79(83)87-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-76(80(84)88-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-78(82)86-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-76H,5-32,41-74H2,1-4H3
InChIKeyXKNQJOLEMBRANU-UHFFFAOYSA-N
MW1268.11 g/mol
LogP25.56
Rot. Bonds72

About bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate

bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate (PubChem CID 71429152) has the molecular formula C80H146O8S and a molecular weight of 1268.11 g/mol. Its IUPAC name is bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate.

Molecular Properties

Compound Namebis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
PubChem CID71429152
Molecular FormulaC80H146O8S
Molecular Weight1268.11 g/mol
Exact Mass1267.07
IUPAC Namebis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C80H146O8S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85-77(81)73-75(79(83)87-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-76(80(84)88-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-78(82)86-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-76H,5-32,41-74H2,1-4H3
InChIKeyXKNQJOLEMBRANU-UHFFFAOYSA-N
XLogP25.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds72
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.11
LogP ≤ 525.56
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'}

Analyze bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate with MolForge

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Related Compounds

2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 14694262
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate?
The IUPAC name of bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate (CID 71429152) is bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate.
What is the SMILES notation for bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate?
The canonical SMILES for bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate is CCCCCCCCC=CCCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate?
The InChIKey is XKNQJOLEMBRANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H146O8S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85-77(81)73-75(79(83)87-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-76(80(84)88-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-78(82)86-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-76H,5-32,41-74H2,1-4H3.
What are the key properties of bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate?
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate has a molecular weight of 1268.11 g/mol, XLogP of 25.56, 72 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate is sourced from PubChem (CID 71429152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).