[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate

C52H100O6 — CID 131812252

IUPAC[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-46(2)38-32-26-20-14-9-7-8-10-17-23-29-35-41-50(53)56-44-49(58-52(55)43-37-31-25-19-13-16-22-28-34-40-48(5)6)45-57-51(54)42-36-30-24-18-12-11-15-21-27-33-39-47(3)4/h46-49H,7-45H2,1-6H3/t49-/m1/s1
InChIKeyZEMBTSHRSVFDGE-ANFMRNGASA-N
MW821.37 g/mol
LogP16.39
Rot. Bonds45

About [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate

[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 131812252) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
PubChem CID131812252
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-46(2)38-32-26-20-14-9-7-8-10-17-23-29-35-41-50(53)56-44-49(58-52(55)43-37-31-25-19-13-16-22-28-34-40-48(5)6)45-57-51(54)42-36-30-24-18-12-11-15-21-27-33-39-47(3)4/h46-49H,7-45H2,1-6H3/t49-/m1/s1
InChIKeyZEMBTSHRSVFDGE-ANFMRNGASA-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

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274
[(2S)-1-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131807013

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate?
The IUPAC name of [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate (CID 131812252) is [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate?
The canonical SMILES for [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate?
The InChIKey is ZEMBTSHRSVFDGE-ANFMRNGASA-N. The full InChI is InChI=1S/C52H100O6/c1-46(2)38-32-26-20-14-9-7-8-10-17-23-29-35-41-50(53)56-44-49(58-52(55)43-37-31-25-19-13-16-22-28-34-40-48(5)6)45-57-51(54)42-36-30-24-18-12-11-15-21-27-33-39-47(3)4/h46-49H,7-45H2,1-6H3/t49-/m1/s1.
What are the key properties of [(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate?
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate 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-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 131812252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).