(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid

C96H174O14 — CID 118495932

IUPAC(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C96H174O14/c1-4-7-10-13-16-19-22-25-28-36-43-50-57-64-71-78-91(99)105-84-88(85-106-92(100)79-72-65-58-51-44-37-29-26-23-20-17-14-11-8-5-2)110-96(104)83-76-69-62-55-48-41-34-33-39-46-53-60-67-74-81-94(102)108-87-89(86-107-93(101)80-73-66-59-52-45-38-30-27-24-21-18-15-12-9-6-3)109-95(103)82-75-68-61-54-47-40-32-31-35-42-49-56-63-70-77-90(97)98/h27,30-34,88-89H,4-26,28-29,35-87H2,1-3H3,(H,97,98)/b30-27-,32-31+,34-33+
InChIKeyUYCGBAKFWGFFGR-DDHJDQNJSA-N
MW1552.43 g/mol
LogP28.66
Rot. Bonds89

About (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid

(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid (PubChem CID 118495932) has the molecular formula C96H174O14 and a molecular weight of 1552.43 g/mol. Its IUPAC name is (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid
PubChem CID118495932
Molecular FormulaC96H174O14
Molecular Weight1552.43 g/mol
Exact Mass1551.29
IUPAC Name(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C96H174O14/c1-4-7-10-13-16-19-22-25-28-36-43-50-57-64-71-78-91(99)105-84-88(85-106-92(100)79-72-65-58-51-44-37-29-26-23-20-17-14-11-8-5-2)110-96(104)83-76-69-62-55-48-41-34-33-39-46-53-60-67-74-81-94(102)108-87-89(86-107-93(101)80-73-66-59-52-45-38-30-27-24-21-18-15-12-9-6-3)109-95(103)82-75-68-61-54-47-40-32-31-35-42-49-56-63-70-77-90(97)98/h27,30-34,88-89H,4-26,28-29,35-87H2,1-3H3,(H,97,98)/b30-27-,32-31+,34-33+
InChIKeyUYCGBAKFWGFFGR-DDHJDQNJSA-N
XLogP28.66
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds89
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.43
LogP ≤ 528.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid with MolForge

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Related Compounds

(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
CID 118495914
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 87435127
[(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate
CID 162844086
[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate
CID 163038429
[3-dodecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 138279544
[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165249973
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
CID 165277541
2,3-di(icos-11-enoyloxy)propyl icos-11-enoate
CID 85035336
[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134740304
(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate
CID 138232475
[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 131750550
[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165300935

Frequently Asked Questions

What is the IUPAC name of (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid?
The IUPAC name of (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid (CID 118495932) is (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid.
What is the SMILES notation for (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid?
The canonical SMILES for (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid?
The InChIKey is UYCGBAKFWGFFGR-DDHJDQNJSA-N. The full InChI is InChI=1S/C96H174O14/c1-4-7-10-13-16-19-22-25-28-36-43-50-57-64-71-78-91(99)105-84-88(85-106-92(100)79-72-65-58-51-44-37-29-26-23-20-17-14-11-8-5-2)110-96(104)83-76-69-62-55-48-41-34-33-39-46-53-60-67-74-81-94(102)108-87-89(86-107-93(101)80-73-66-59-52-45-38-30-27-24-21-18-15-12-9-6-3)109-95(103)82-75-68-61-54-47-40-32-31-35-42-49-56-63-70-77-90(97)98/h27,30-34,88-89H,4-26,28-29,35-87H2,1-3H3,(H,97,98)/b30-27-,32-31+,34-33+.
What are the key properties of (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid?
(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid has a molecular weight of 1552.43 g/mol, XLogP of 28.66, 89 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid is sourced from PubChem (CID 118495932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).