[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate

C53H102O6 — CID 131771573

IUPAC[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1
InChIKeyIGGCOQNXRUCVOK-DPDRHGIRSA-N
MW835.39 g/mol
LogP16.92
Rot. Bonds47

About [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate

[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate (PubChem CID 131771573) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
PubChem CID131771573
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1
InChIKeyIGGCOQNXRUCVOK-DPDRHGIRSA-N
XLogP16.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 516.92
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'}

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Related Compounds

[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate?
The IUPAC name of [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate (CID 131771573) is [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate?
The InChIKey is IGGCOQNXRUCVOK-DPDRHGIRSA-N. The full InChI is InChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m0/s1.
What are the key properties of [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate?
[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate has a molecular weight of 835.39 g/mol, XLogP of 16.92, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate is sourced from PubChem (CID 131771573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).