[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate

C55H106O5 — CID 131759938

IUPAC[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h20,23,53H,4-19,21-22,24-52H2,1-3H3/b23-20-/t53-/m1/s1
InChIKeyQYFCRWWGFXJZNH-WYGCASPRSA-N
MW847.45 g/mol
LogP18.24
Rot. Bonds51

About [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate

[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate (PubChem CID 131759938) has the molecular formula C55H106O5 and a molecular weight of 847.45 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate
PubChem CID131759938
Molecular FormulaC55H106O5
Molecular Weight847.45 g/mol
Exact Mass846.80
IUPAC Name[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h20,23,53H,4-19,21-22,24-52H2,1-3H3/b23-20-/t53-/m1/s1
InChIKeyQYFCRWWGFXJZNH-WYGCASPRSA-N
XLogP18.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.45
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762358
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131761161
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate
CID 131755956
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762300
[(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 102242321
[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate
CID 131757579
[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131754543
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] docosanoate
CID 131757595
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131765254

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate (CID 131759938) is [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate?
The InChIKey is QYFCRWWGFXJZNH-WYGCASPRSA-N. The full InChI is InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h20,23,53H,4-19,21-22,24-52H2,1-3H3/b23-20-/t53-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate?
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate has a molecular weight of 847.45 g/mol, XLogP of 18.24, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131759938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).