[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate

C85H160O8 — CID 142692878

IUPAC[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H160O8/c1-6-11-16-21-26-31-36-41-42-47-52-57-62-67-72-77-82(90)93-85(83(78(86)73-68-63-58-53-48-43-37-32-27-22-17-12-7-2)91-80(88)75-70-65-60-55-50-45-39-34-29-24-19-14-9-4)84(79(87)74-69-64-59-54-49-44-38-33-28-23-18-13-8-3)92-81(89)76-71-66-61-56-51-46-40-35-30-25-20-15-10-5/h41-42,83-85H,6-40,43-77H2,1-5H3/b42-41-
InChIKeyLDVKVAMLAFJNNR-DYFOJMMBSA-N
MW1310.21 g/mol
LogP27.82
Rot. Bonds78

About [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate

[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate (PubChem CID 142692878) has the molecular formula C85H160O8 and a molecular weight of 1310.21 g/mol. Its IUPAC name is [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
PubChem CID142692878
Molecular FormulaC85H160O8
Molecular Weight1310.21 g/mol
Exact Mass1309.21
IUPAC Name[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H160O8/c1-6-11-16-21-26-31-36-41-42-47-52-57-62-67-72-77-82(90)93-85(83(78(86)73-68-63-58-53-48-43-37-32-27-22-17-12-7-2)91-80(88)75-70-65-60-55-50-45-39-34-29-24-19-14-9-4)84(79(87)74-69-64-59-54-49-44-38-33-28-23-18-13-8-3)92-81(89)76-71-66-61-56-51-46-40-35-30-25-20-15-10-5/h41-42,83-85H,6-40,43-77H2,1-5H3/b42-41-
InChIKeyLDVKVAMLAFJNNR-DYFOJMMBSA-N
XLogP27.82
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds78
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.21
LogP ≤ 527.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
CID 88668414
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941

Frequently Asked Questions

What is the IUPAC name of [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate?
The IUPAC name of [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate (CID 142692878) is [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate?
The InChIKey is LDVKVAMLAFJNNR-DYFOJMMBSA-N. The full InChI is InChI=1S/C85H160O8/c1-6-11-16-21-26-31-36-41-42-47-52-57-62-67-72-77-82(90)93-85(83(78(86)73-68-63-58-53-48-43-37-32-27-22-17-12-7-2)91-80(88)75-70-65-60-55-50-45-39-34-29-24-19-14-9-4)84(79(87)74-69-64-59-54-49-44-38-33-28-23-18-13-8-3)92-81(89)76-71-66-61-56-51-46-40-35-30-25-20-15-10-5/h41-42,83-85H,6-40,43-77H2,1-5H3/b42-41-.
What are the key properties of [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate?
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate has a molecular weight of 1310.21 g/mol, XLogP of 27.82, 78 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 142692878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).