[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate

C48H92O6 — CID 131816351

IUPAC[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C48H92O6/c1-5-7-9-11-13-15-19-25-29-33-37-41-48(51)54-45(42-52-46(49)39-35-31-27-23-16-14-12-10-8-6-2)43-53-47(50)40-36-32-28-24-21-18-17-20-22-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m1/s1
InChIKeyJEURAVQLJLUTMI-WBVITSLISA-N
MW765.26 g/mol
LogP15.11
Rot. Bonds43

About [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate

[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate (PubChem CID 131816351) has the molecular formula C48H92O6 and a molecular weight of 765.26 g/mol. Its IUPAC name is [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate
PubChem CID131816351
Molecular FormulaC48H92O6
Molecular Weight765.26 g/mol
Exact Mass764.69
IUPAC Name[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C48H92O6/c1-5-7-9-11-13-15-19-25-29-33-37-41-48(51)54-45(42-52-46(49)39-35-31-27-23-16-14-12-10-8-6-2)43-53-47(50)40-36-32-28-24-21-18-17-20-22-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m1/s1
InChIKeyJEURAVQLJLUTMI-WBVITSLISA-N
XLogP15.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 515.11
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 [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate 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 [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate?
The IUPAC name of [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate (CID 131816351) is [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate?
The canonical SMILES for [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate?
The InChIKey is JEURAVQLJLUTMI-WBVITSLISA-N. The full InChI is InChI=1S/C48H92O6/c1-5-7-9-11-13-15-19-25-29-33-37-41-48(51)54-45(42-52-46(49)39-35-31-27-23-16-14-12-10-8-6-2)43-53-47(50)40-36-32-28-24-21-18-17-20-22-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m1/s1.
What are the key properties of [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate?
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate has a molecular weight of 765.26 g/mol, XLogP of 15.11, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate is sourced from PubChem (CID 131816351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).