[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C49H94O6 — CID 131806584

IUPAC[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(41-53-47(50)38-32-26-20-16-18-24-30-36-44(4)5)55-49(52)40-34-28-19-15-13-11-9-8-10-12-14-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1
InChIKeyLEIYYIHIYBNIHX-NTOMMRJQSA-N
MW779.28 g/mol
LogP15.22
Rot. Bonds42

About [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131806584) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
PubChem CID131806584
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(41-53-47(50)38-32-26-20-16-18-24-30-36-44(4)5)55-49(52)40-34-28-19-15-13-11-9-8-10-12-14-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1
InChIKeyLEIYYIHIYBNIHX-NTOMMRJQSA-N
XLogP15.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.22
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)-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
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltetracosanoate
CID 131811854

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131806584) is [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
The InChIKey is LEIYYIHIYBNIHX-NTOMMRJQSA-N. The full InChI is InChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(41-53-47(50)38-32-26-20-16-18-24-30-36-44(4)5)55-49(52)40-34-28-19-15-13-11-9-8-10-12-14-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1.
What are the key properties of [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?
[(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 779.28 g/mol, XLogP of 15.22, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131806584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).