[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate

C52H100O6 — CID 131809794

IUPAC[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-7-48(6)40-34-28-22-17-19-24-30-36-42-51(54)57-45-49(58-52(55)43-37-31-25-18-16-21-27-33-39-47(4)5)44-56-50(53)41-35-29-23-15-13-11-9-8-10-12-14-20-26-32-38-46(2)3/h46-49H,7-45H2,1-6H3/t48?,49-/m1/s1
InChIKeyPMNIXCMSNGFORC-LGJKLLRXSA-N
MW821.37 g/mol
LogP16.39
Rot. Bonds45

About [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 131809794) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
PubChem CID131809794
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-7-48(6)40-34-28-22-17-19-24-30-36-42-51(54)57-45-49(58-52(55)43-37-31-25-18-16-21-27-33-39-47(4)5)44-56-50(53)41-35-29-23-15-13-11-9-8-10-12-14-20-26-32-38-46(2)3/h46-49H,7-45H2,1-6H3/t48?,49-/m1/s1
InChIKeyPMNIXCMSNGFORC-LGJKLLRXSA-N
XLogP16.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.39
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 [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate (CID 131809794) is [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
The InChIKey is PMNIXCMSNGFORC-LGJKLLRXSA-N. The full InChI is InChI=1S/C52H100O6/c1-7-48(6)40-34-28-22-17-19-24-30-36-42-51(54)57-45-49(58-52(55)43-37-31-25-18-16-21-27-33-39-47(4)5)44-56-50(53)41-35-29-23-15-13-11-9-8-10-12-14-20-26-32-38-46(2)3/h46-49H,7-45H2,1-6H3/t48?,49-/m1/s1.
What are the key properties of [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate?
[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 821.37 g/mol, XLogP of 16.39, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 131809794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).