[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate

C51H98O6 — CID 131772801

IUPAC[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C51H98O6/c1-7-47(6)39-33-27-20-16-12-10-8-9-11-13-17-21-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-24-23-26-32-38-46(4)5)57-51(54)42-36-30-22-18-14-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1
InChIKeySFFPYCGMZYRZIK-HOMNMMCZSA-N
MW807.34 g/mol
LogP16.00
Rot. Bonds44

About [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate

[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131772801) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
PubChem CID131772801
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C51H98O6/c1-7-47(6)39-33-27-20-16-12-10-8-9-11-13-17-21-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-24-23-26-32-38-46(4)5)57-51(54)42-36-30-22-18-14-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1
InChIKeySFFPYCGMZYRZIK-HOMNMMCZSA-N
XLogP16.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.00
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)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate?
The IUPAC name of [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate (CID 131772801) is [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate?
The InChIKey is SFFPYCGMZYRZIK-HOMNMMCZSA-N. The full InChI is InChI=1S/C51H98O6/c1-7-47(6)39-33-27-20-16-12-10-8-9-11-13-17-21-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-24-23-26-32-38-46(4)5)57-51(54)42-36-30-22-18-14-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m0/s1.
What are the key properties of [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate?
[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 807.34 g/mol, XLogP of 16.00, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131772801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).