[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate

C62H120O6 — CID 131775537

IUPAC[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C62H120O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-32-37-42-47-52-60(63)66-55-59(68-62(65)54-49-44-39-34-29-24-23-26-31-36-41-46-51-58(4)5)56-67-61(64)53-48-43-38-33-28-22-19-20-25-30-35-40-45-50-57(2)3/h57-59H,6-56H2,1-5H3/t59-/m0/s1
InChIKeyALAHIBFRCOGXFU-MNPYLUJASA-N
MW961.64 g/mol
LogP20.43
Rot. Bonds56

About [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate

[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate (PubChem CID 131775537) has the molecular formula C62H120O6 and a molecular weight of 961.64 g/mol. Its IUPAC name is [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
PubChem CID131775537
Molecular FormulaC62H120O6
Molecular Weight961.64 g/mol
Exact Mass960.91
IUPAC Name[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C62H120O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-32-37-42-47-52-60(63)66-55-59(68-62(65)54-49-44-39-34-29-24-23-26-31-36-41-46-51-58(4)5)56-67-61(64)53-48-43-38-33-28-22-19-20-25-30-35-40-45-50-57(2)3/h57-59H,6-56H2,1-5H3/t59-/m0/s1
InChIKeyALAHIBFRCOGXFU-MNPYLUJASA-N
XLogP20.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.64
LogP ≤ 520.43
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'}

Analyze [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The IUPAC name of [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate (CID 131775537) is [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate.
What is the SMILES notation for [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The canonical SMILES for [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
The InChIKey is ALAHIBFRCOGXFU-MNPYLUJASA-N. The full InChI is InChI=1S/C62H120O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-32-37-42-47-52-60(63)66-55-59(68-62(65)54-49-44-39-34-29-24-23-26-31-36-41-46-51-58(4)5)56-67-61(64)53-48-43-38-33-28-22-19-20-25-30-35-40-45-50-57(2)3/h57-59H,6-56H2,1-5H3/t59-/m0/s1.
What are the key properties of [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate?
[(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate has a molecular weight of 961.64 g/mol, XLogP of 20.43, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate is sourced from PubChem (CID 131775537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).