18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate

C96H174O12 — CID 123831601

IUPAC18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H174O12/c1-5-9-13-17-21-25-29-33-37-43-49-55-61-67-73-79-91(97)103-85-89(86-104-92(98)80-74-68-62-56-50-44-38-34-30-26-22-18-14-10-6-2)107-95(101)83-77-71-65-59-53-47-41-42-48-54-60-66-72-78-84-96(102)108-90(87-105-93(99)81-75-69-63-57-51-45-39-35-31-27-23-19-15-11-7-3)88-106-94(100)82-76-70-64-58-52-46-40-36-32-28-24-20-16-12-8-4/h33-35,37-39,41-42,89-90H,5-32,36,40,43-88H2,1-4H3
InChIKeyUIAVSWAIZSKJQA-UHFFFAOYSA-N
MW1520.44 g/mol
LogP29.37
Rot. Bonds87

About 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate

18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate (PubChem CID 123831601) has the molecular formula C96H174O12 and a molecular weight of 1520.44 g/mol. Its IUPAC name is 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate.

Molecular Properties

Compound Name18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate
PubChem CID123831601
Molecular FormulaC96H174O12
Molecular Weight1520.44 g/mol
Exact Mass1519.30
IUPAC Name18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H174O12/c1-5-9-13-17-21-25-29-33-37-43-49-55-61-67-73-79-91(97)103-85-89(86-104-92(98)80-74-68-62-56-50-44-38-34-30-26-22-18-14-10-6-2)107-95(101)83-77-71-65-59-53-47-41-42-48-54-60-66-72-78-84-96(102)108-90(87-105-93(99)81-75-69-63-57-51-45-39-35-31-27-23-19-15-11-7-3)88-106-94(100)82-76-70-64-58-52-46-40-36-32-28-24-20-16-12-8-4/h33-35,37-39,41-42,89-90H,5-32,36,40,43-88H2,1-4H3
InChIKeyUIAVSWAIZSKJQA-UHFFFAOYSA-N
XLogP29.37
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds87
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.44
LogP ≤ 529.37
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate?
The IUPAC name of 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate (CID 123831601) is 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate.
What is the SMILES notation for 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate?
The canonical SMILES for 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate?
The InChIKey is UIAVSWAIZSKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H174O12/c1-5-9-13-17-21-25-29-33-37-43-49-55-61-67-73-79-91(97)103-85-89(86-104-92(98)80-74-68-62-56-50-44-38-34-30-26-22-18-14-10-6-2)107-95(101)83-77-71-65-59-53-47-41-42-48-54-60-66-72-78-84-96(102)108-90(87-105-93(99)81-75-69-63-57-51-45-39-35-31-27-23-19-15-11-7-3)88-106-94(100)82-76-70-64-58-52-46-40-36-32-28-24-20-16-12-8-4/h33-35,37-39,41-42,89-90H,5-32,36,40,43-88H2,1-4H3.
What are the key properties of 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate?
18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate has a molecular weight of 1520.44 g/mol, XLogP of 29.37, 87 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate is sourced from PubChem (CID 123831601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).