[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate

C128H228O24 — CID 167703088

IUPAC[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate
SMILESC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCC
InChIInChI=1S/2C40H72O6.2C24H42O6/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-39(42)45-36-37(46-40(43)32-6-3)35-44-38(41)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-40(43)46-37(35-44-38(41)32-6-3)36-45-39(42)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-8-9-10-11-12-13-14-15-18-23(26)29-20-21(30-24(27)17-6-3)19-28-22(25)16-5-2;1-4-7-8-9-10-11-12-13-14-15-18-24(27)30-21(19-28-22(25)16-5-2)20-29-23(26)17-6-3/h2*5,8,18-19,37H,4,6-7,9-17,20-36H2,1-3H3;2*4,7,21H,5-6,8-20H2,1-3H3/b8-5-,19-18?;8-5-,19-18-;2*7-4-
InChIKeyYRPUKXILTCKBLB-IGVVIGEISA-N
MW2151.21 g/mol
LogP34.72
Rot. Bonds106

About [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate

[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate (PubChem CID 167703088) has the molecular formula C128H228O24 and a molecular weight of 2151.21 g/mol. Its IUPAC name is [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate
PubChem CID167703088
Molecular FormulaC128H228O24
Molecular Weight2151.21 g/mol
Exact Mass2149.66
IUPAC Name[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate
SMILESC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCC
InChIInChI=1S/2C40H72O6.2C24H42O6/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-39(42)45-36-37(46-40(43)32-6-3)35-44-38(41)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-40(43)46-37(35-44-38(41)32-6-3)36-45-39(42)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-8-9-10-11-12-13-14-15-18-23(26)29-20-21(30-24(27)17-6-3)19-28-22(25)16-5-2;1-4-7-8-9-10-11-12-13-14-15-18-24(27)30-21(19-28-22(25)16-5-2)20-29-23(26)17-6-3/h2*5,8,18-19,37H,4,6-7,9-17,20-36H2,1-3H3;2*4,7,21H,5-6,8-20H2,1-3H3/b8-5-,19-18?;8-5-,19-18-;2*7-4-
InChIKeyYRPUKXILTCKBLB-IGVVIGEISA-N
XLogP34.72
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds106
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002151.21
LogP ≤ 534.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate 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 [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate?
The IUPAC name of [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate (CID 167703088) is [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate.
What is the SMILES notation for [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate?
The canonical SMILES for [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate is C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCC.
What is the InChIKey of [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate?
The InChIKey is YRPUKXILTCKBLB-IGVVIGEISA-N. The full InChI is InChI=1S/2C40H72O6.2C24H42O6/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-39(42)45-36-37(46-40(43)32-6-3)35-44-38(41)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-34-40(43)46-37(35-44-38(41)32-6-3)36-45-39(42)33-30-28-26-24-16-14-12-10-8-5-2;1-4-7-8-9-10-11-12-13-14-15-18-23(26)29-20-21(30-24(27)17-6-3)19-28-22(25)16-5-2;1-4-7-8-9-10-11-12-13-14-15-18-24(27)30-21(19-28-22(25)16-5-2)20-29-23(26)17-6-3/h2*5,8,18-19,37H,4,6-7,9-17,20-36H2,1-3H3;2*4,7,21H,5-6,8-20H2,1-3H3/b8-5-,19-18?;8-5-,19-18-;2*7-4-.
What are the key properties of [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate?
[1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate has a molecular weight of 2151.21 g/mol, XLogP of 34.72, 106 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate;[2-butanoyloxy-3-[(Z)-tridec-11-enoyl]oxypropyl] icos-11-enoate;1,3-di(butanoyloxy)propan-2-yl (Z)-tridec-11-enoate;2,3-di(butanoyloxy)propyl (Z)-tridec-11-enoate is sourced from PubChem (CID 167703088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).