[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate

C55H104O6 — CID 162822236

IUPAC[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/t52-/m1/s1
InChIKeyCDKITPQUODTFLF-OIVUAWODSA-N
MW861.43 g/mol
LogP17.76
Rot. Bonds50

About [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate

[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 162822236) has the molecular formula C55H104O6 and a molecular weight of 861.43 g/mol. Its IUPAC name is [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID162822236
Molecular FormulaC55H104O6
Molecular Weight861.43 g/mol
Exact Mass860.78
IUPAC Name[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/t52-/m1/s1
InChIKeyCDKITPQUODTFLF-OIVUAWODSA-N
XLogP17.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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
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
[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
CID 131759906

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate (CID 162822236) is [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is CDKITPQUODTFLF-OIVUAWODSA-N. The full InChI is InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/t52-/m1/s1.
What are the key properties of [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate?
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 861.43 g/mol, XLogP of 17.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 162822236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).