(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate

C50H93N3O6 — CID 162405943

IUPAC(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate
SMILESC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)N=[N+]=[N-]
InChIInChI=1S/C50H93N3O6/c1-4-6-8-10-12-14-15-16-17-20-23-26-30-34-38-42-49(55)58-45-47(44-57-48(54)41-37-33-29-13-11-9-7-5-2)59-50(56)43-39-35-31-27-24-21-18-19-22-25-28-32-36-40-46(3)52-53-51/h5,46-47H,2,4,6-45H2,1,3H3
InChIKeyYWEQXOXGBSFFMG-UHFFFAOYSA-N
MW832.31 g/mol
LogP16.10
Rot. Bonds47

About (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate

(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate (PubChem CID 162405943) has the molecular formula C50H93N3O6 and a molecular weight of 832.31 g/mol. Its IUPAC name is (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate.

Molecular Properties

Compound Name(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate
PubChem CID162405943
Molecular FormulaC50H93N3O6
Molecular Weight832.31 g/mol
Exact Mass831.71
IUPAC Name(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate
SMILESC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)N=[N+]=[N-]
InChIInChI=1S/C50H93N3O6/c1-4-6-8-10-12-14-15-16-17-20-23-26-30-34-38-42-49(55)58-45-47(44-57-48(54)41-37-33-29-13-11-9-7-5-2)59-50(56)43-39-35-31-27-24-21-18-19-22-25-28-32-36-40-46(3)52-53-51/h5,46-47H,2,4,6-45H2,1,3H3
InChIKeyYWEQXOXGBSFFMG-UHFFFAOYSA-N
XLogP16.10
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.31
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] octadecanoate
CID 134739666
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134753864
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
CID 134768062
[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134742323
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134725611
[2-dec-9-enoyloxy-3-[(Z)-dodec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118408513
2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
CID 134735652
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245

Frequently Asked Questions

What is the IUPAC name of (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate?
The IUPAC name of (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate (CID 162405943) is (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate.
What is the SMILES notation for (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate?
The canonical SMILES for (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate is C=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)N=[N+]=[N-].
What is the InChIKey of (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate?
The InChIKey is YWEQXOXGBSFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93N3O6/c1-4-6-8-10-12-14-15-16-17-20-23-26-30-34-38-42-49(55)58-45-47(44-57-48(54)41-37-33-29-13-11-9-7-5-2)59-50(56)43-39-35-31-27-24-21-18-19-22-25-28-32-36-40-46(3)52-53-51/h5,46-47H,2,4,6-45H2,1,3H3.
What are the key properties of (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate?
(1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate has a molecular weight of 832.31 g/mol, XLogP of 16.10, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadecanoyloxy-3-undec-10-enoyloxypropan-2-yl) 17-azidooctadecanoate is sourced from PubChem (CID 162405943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).