[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate

C52H100O6 — CID 131818359

IUPAC[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-7-47(5)39-33-27-21-17-14-15-19-23-31-37-43-52(55)58-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)8-2)44-56-50(53)41-35-29-22-18-13-11-9-10-12-16-20-26-32-38-46(3)4/h46-49H,7-45H2,1-6H3/t47?,48?,49-/m0/s1
InChIKeyCCBVQRIFRLMPAQ-ZGUFYYNHSA-N
MW821.37 g/mol
LogP16.39
Rot. Bonds45

About [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate

[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate (PubChem CID 131818359) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
PubChem CID131818359
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-7-47(5)39-33-27-21-17-14-15-19-23-31-37-43-52(55)58-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)8-2)44-56-50(53)41-35-29-22-18-13-11-9-10-12-16-20-26-32-38-46(3)4/h46-49H,7-45H2,1-6H3/t47?,48?,49-/m0/s1
InChIKeyCCBVQRIFRLMPAQ-ZGUFYYNHSA-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 [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate (CID 131818359) is [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The InChIKey is CCBVQRIFRLMPAQ-ZGUFYYNHSA-N. The full InChI is InChI=1S/C52H100O6/c1-7-47(5)39-33-27-21-17-14-15-19-23-31-37-43-52(55)58-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)8-2)44-56-50(53)41-35-29-22-18-13-11-9-10-12-16-20-26-32-38-46(3)4/h46-49H,7-45H2,1-6H3/t47?,48?,49-/m0/s1.
What are the key properties of [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate 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 [(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate is sourced from PubChem (CID 131818359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).