[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

C53H100O6 — CID 121232714

IUPAC[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H100O6/c1-5-7-9-11-13-15-17-19-20-21-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-24-18-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-22-23-27-31-35-39-43-49(3)4/h19-20,49-50H,5-18,21-48H2,1-4H3/b20-19-/t50-/m0/s1
InChIKeyOUHLKPMNPWFJMR-VAODPLLESA-N
MW833.38 g/mol
LogP16.84
Rot. Bonds47

About [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 121232714) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
PubChem CID121232714
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H100O6/c1-5-7-9-11-13-15-17-19-20-21-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-24-18-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-22-23-27-31-35-39-43-49(3)4/h19-20,49-50H,5-18,21-48H2,1-4H3/b20-19-/t50-/m0/s1
InChIKeyOUHLKPMNPWFJMR-VAODPLLESA-N
XLogP16.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 516.84
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)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (CID 121232714) is [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?
The InChIKey is OUHLKPMNPWFJMR-VAODPLLESA-N. The full InChI is InChI=1S/C53H100O6/c1-5-7-9-11-13-15-17-19-20-21-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-24-18-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-22-23-27-31-35-39-43-49(3)4/h19-20,49-50H,5-18,21-48H2,1-4H3/b20-19-/t50-/m0/s1.
What are the key properties of [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?
[(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 833.38 g/mol, XLogP of 16.84, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(15-methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 121232714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).