[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate

C51H98O6 — CID 131807965

IUPAC[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-10-8-7-9-11-15-22-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-23-18-17-21-27-33-39-47(5)6)57-51(54)42-36-30-24-16-12-14-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m1/s1
InChIKeyHXFFOIVKGVYGJQ-QSCHNALKSA-N
MW807.34 g/mol
LogP16.00
Rot. Bonds44

About [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate (PubChem CID 131807965) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
PubChem CID131807965
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-10-8-7-9-11-15-22-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-23-18-17-21-27-33-39-47(5)6)57-51(54)42-36-30-24-16-12-14-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m1/s1
InChIKeyHXFFOIVKGVYGJQ-QSCHNALKSA-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)-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)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(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)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?
The IUPAC name of [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate (CID 131807965) is [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate.
What is the SMILES notation for [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?
The canonical SMILES for [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate is CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?
The InChIKey is HXFFOIVKGVYGJQ-QSCHNALKSA-N. The full InChI is InChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-10-8-7-9-11-15-22-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-23-18-17-21-27-33-39-47(5)6)57-51(54)42-36-30-24-16-12-14-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m1/s1.
What are the key properties of [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?
[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate 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 [(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate is sourced from PubChem (CID 131807965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).