2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid

C190H344O33 — CID 162196256

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)O.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H104O6.C28H48O8.C25H44O5.C22H40O5.C21H38O5.C19H36O2.C18H34O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3;1-4-6-7-8-11-14-17-20(27-21(24)5-2)19(23)16-13-10-9-12-15-18-22(25)26-3;1-3-5-6-7-10-13-16-19(26-21(25)4-2)18(22)15-12-9-8-11-14-17-20(23)24;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;6,23-25,29-30H,2-3,5,7-21H2,1,4H3;11-12,23,26H,2,4-10,13-21H2,1,3H3;5,19-20,23H,2,4,6-18H2,1,3H3;4,18-19,22H,2-3,5-17H2,1H3,(H,23,24);10-11H,3-9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25-,29-26-,30-27-;;12-11-;;;11-10-;10-9-
InChIKeyZQZAGFBLAYLZLG-SIGNKITGSA-N
MW3156.81 g/mol
LogP51.51
Rot. Bonds159

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid (PubChem CID 162196256) has the molecular formula C190H344O33 and a molecular weight of 3156.81 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
PubChem CID162196256
Molecular FormulaC190H344O33
Molecular Weight3156.81 g/mol
Exact Mass3154.52
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)O.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H104O6.C28H48O8.C25H44O5.C22H40O5.C21H38O5.C19H36O2.C18H34O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3;1-4-6-7-8-11-14-17-20(27-21(24)5-2)19(23)16-13-10-9-12-15-18-22(25)26-3;1-3-5-6-7-10-13-16-19(26-21(25)4-2)18(22)15-12-9-8-11-14-17-20(23)24;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;6,23-25,29-30H,2-3,5,7-21H2,1,4H3;11-12,23,26H,2,4-10,13-21H2,1,3H3;5,19-20,23H,2,4,6-18H2,1,3H3;4,18-19,22H,2-3,5-17H2,1H3,(H,23,24);10-11H,3-9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25-,29-26-,30-27-;;12-11-;;;11-10-;10-9-
InChIKeyZQZAGFBLAYLZLG-SIGNKITGSA-N
XLogP51.51
TPSA491.35 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds159
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003156.81
LogP ≤ 551.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid with MolForge

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Related Compounds

[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate
CID 161290296
[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;methane;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate
CID 162037453
[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
CID 123474022
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 87435127
(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
CID 118495914
(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
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 160576434
(E)-4-[1-[1-[10,13-bis[[(E)-3-carboxyprop-2-enoyl]oxy]-12-hydroxy-9-prop-2-enoyloxyoctadecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl]oxy-1-oxo-10-prop-2-enoyloxyoctadecan-9-yl]oxy-4-oxobut-2-enoic acid
CID 102585228
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[(2R)-3-dodecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] nonadecanoate
CID 56937256
[3-pentadecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] tritriacontanoate
CID 165330663

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid (CID 162196256) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid is C=C(C)C(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)O.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OC.C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The InChIKey is ZQZAGFBLAYLZLG-SIGNKITGSA-N. The full InChI is InChI=1S/C57H104O6.C28H48O8.C25H44O5.C22H40O5.C21H38O5.C19H36O2.C18H34O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3;1-4-6-7-8-11-14-17-20(27-21(24)5-2)19(23)16-13-10-9-12-15-18-22(25)26-3;1-3-5-6-7-10-13-16-19(26-21(25)4-2)18(22)15-12-9-8-11-14-17-20(23)24;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;6,23-25,29-30H,2-3,5,7-21H2,1,4H3;11-12,23,26H,2,4-10,13-21H2,1,3H3;5,19-20,23H,2,4,6-18H2,1,3H3;4,18-19,22H,2-3,5-17H2,1H3,(H,23,24);10-11H,3-9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25-,29-26-,30-27-;;12-11-;;;11-10-;10-9-.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid has a molecular weight of 3156.81 g/mol, XLogP of 51.51, 159 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 162196256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).