[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate

C59H114O6 — CID 131777251

IUPAC[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H114O6/c1-7-55(6)47-41-35-29-23-19-14-12-10-8-9-11-13-15-20-24-30-36-42-48-57(60)63-51-56(52-64-58(61)49-43-37-32-26-28-34-40-46-54(4)5)65-59(62)50-44-38-31-25-21-17-16-18-22-27-33-39-45-53(2)3/h53-56H,7-52H2,1-6H3/t55?,56-/m0/s1
InChIKeyNDWDCVATLUSWCN-POGSWUJUSA-N
MW919.55 g/mol
LogP19.12
Rot. Bonds52

About [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate

[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131777251) has the molecular formula C59H114O6 and a molecular weight of 919.55 g/mol. Its IUPAC name is [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131777251
Molecular FormulaC59H114O6
Molecular Weight919.55 g/mol
Exact Mass918.86
IUPAC Name[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C59H114O6/c1-7-55(6)47-41-35-29-23-19-14-12-10-8-9-11-13-15-20-24-30-36-42-48-57(60)63-51-56(52-64-58(61)49-43-37-32-26-28-34-40-46-54(4)5)65-59(62)50-44-38-31-25-21-17-16-18-22-27-33-39-45-53(2)3/h53-56H,7-52H2,1-6H3/t55?,56-/m0/s1
InChIKeyNDWDCVATLUSWCN-POGSWUJUSA-N
XLogP19.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.55
LogP ≤ 519.12
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

[(2S)-3-(14-methylhexadecanoyloxy)-2-(15-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816813
[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
CID 131805739
[(2R)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131807265
[(2S)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131807476
[(2S)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131817234
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 16-methylheptadecanoate
CID 131813838
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807078
[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
CID 131815297
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131806584
[(2R)-3-(20-methylhenicosanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 22-methyltricosanoate
CID 131775852
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811547
[(2S)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813977

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate (CID 131777251) is [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is NDWDCVATLUSWCN-POGSWUJUSA-N. The full InChI is InChI=1S/C59H114O6/c1-7-55(6)47-41-35-29-23-19-14-12-10-8-9-11-13-15-20-24-30-36-42-48-57(60)63-51-56(52-64-58(61)49-43-37-32-26-28-34-40-46-54(4)5)65-59(62)50-44-38-31-25-21-17-16-18-22-27-33-39-45-53(2)3/h53-56H,7-52H2,1-6H3/t55?,56-/m0/s1.
What are the key properties of [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?
[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 919.55 g/mol, XLogP of 19.12, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131777251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).