(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid

C78H142O13 — CID 160576434

IUPAC(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C39H70O6.C21H40O5.C18H32O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)26-18-20(23)17-25-19(2)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3;20,23H,3-18H2,1-2H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b14-12-,19-18-;;7-6-,10-9-
InChIKeyRBFDIZKDEPDCCT-XUPAGEPBSA-N
MW1287.98 g/mol
LogP22.12
Rot. Bonds65

About (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 160576434) has the molecular formula C78H142O13 and a molecular weight of 1287.98 g/mol. Its IUPAC name is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID160576434
Molecular FormulaC78H142O13
Molecular Weight1287.98 g/mol
Exact Mass1287.05
IUPAC Name(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C39H70O6.C21H40O5.C18H32O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)26-18-20(23)17-25-19(2)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3;20,23H,3-18H2,1-2H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b14-12-,19-18-;;7-6-,10-9-
InChIKeyRBFDIZKDEPDCCT-XUPAGEPBSA-N
XLogP22.12
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds65
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.98
LogP ≤ 522.12
H-Bond Donors ≤ 52
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 (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100936151
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol
CID 159901274
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
CID 11621640
(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
(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
[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
CID 165215324
[2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
CID 165182105
[3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
CID 165285406
[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 165243984
[1-[(Z)-henicos-11-enoyl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 165303547
[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
CID 165271691

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of (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) is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is RBFDIZKDEPDCCT-XUPAGEPBSA-N. The full InChI is InChI=1S/C39H70O6.C21H40O5.C18H32O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)26-18-20(23)17-25-19(2)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3;20,23H,3-18H2,1-2H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b14-12-,19-18-;;7-6-,10-9-.
What are the key properties of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 1287.98 g/mol, XLogP of 22.12, 65 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate;(3-acetyloxy-2-hydroxypropyl) hexadecanoate;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 160576434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).