[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate

C52H100O6 — CID 131804272

IUPAC[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-23-29-33-37-41-45-52(55)58-49(46-56-50(53)43-39-35-31-26-15-13-11-9-6-2)47-57-51(54)44-40-36-32-28-25-24-27-30-34-38-42-48(4)7-3/h48-49H,5-47H2,1-4H3/t48?,49-/m0/s1
InChIKeyQTXDDXIYDOPXEG-NGOJWKRASA-N
MW821.37 g/mol
LogP16.67
Rot. Bonds47

About [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate

[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate (PubChem CID 131804272) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate
PubChem CID131804272
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-23-29-33-37-41-45-52(55)58-49(46-56-50(53)43-39-35-31-26-15-13-11-9-6-2)47-57-51(54)44-40-36-32-28-25-24-27-30-34-38-42-48(4)7-3/h48-49H,5-47H2,1-4H3/t48?,49-/m0/s1
InChIKeyQTXDDXIYDOPXEG-NGOJWKRASA-N
XLogP16.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.67
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)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate 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-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate (CID 131804272) is [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate?
The InChIKey is QTXDDXIYDOPXEG-NGOJWKRASA-N. The full InChI is InChI=1S/C52H100O6/c1-5-8-10-12-14-16-17-18-19-20-21-22-23-29-33-37-41-45-52(55)58-49(46-56-50(53)43-39-35-31-26-15-13-11-9-6-2)47-57-51(54)44-40-36-32-28-25-24-27-30-34-38-42-48(4)7-3/h48-49H,5-47H2,1-4H3/t48?,49-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate?
[(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate has a molecular weight of 821.37 g/mol, XLogP of 16.67, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate is sourced from PubChem (CID 131804272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).