[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C56H102O6 — CID 121232717

IUPAC[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1
InChIKeyYCZDXXPSFLIESY-MAOFJTBQSA-N
MW871.43 g/mol
LogP17.56
Rot. Bonds48

About [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 121232717) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
PubChem CID121232717
Molecular FormulaC56H102O6
Molecular Weight871.43 g/mol
Exact Mass870.77
IUPAC Name[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1
InChIKeyYCZDXXPSFLIESY-MAOFJTBQSA-N
XLogP17.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.43
LogP ≤ 517.56
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 121232717) is [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is YCZDXXPSFLIESY-MAOFJTBQSA-N. The full InChI is InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1.
What are the key properties of [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?
[(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 871.43 g/mol, XLogP of 17.56, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 121232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).