[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate

C50H96O6 — CID 131771355

IUPAC[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(3)4)56-50(53)43-39-35-29-27-24-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m0/s1
InChIKeyRFNUYEIGUQDHEL-MFERNQICSA-N
MW793.31 g/mol
LogP15.89
Rot. Bonds45

About [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate

[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate (PubChem CID 131771355) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate
PubChem CID131771355
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Name[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(3)4)56-50(53)43-39-35-29-27-24-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m0/s1
InChIKeyRFNUYEIGUQDHEL-MFERNQICSA-N
XLogP15.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 515.89
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate (CID 131771355) is [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate?
The InChIKey is RFNUYEIGUQDHEL-MFERNQICSA-N. The full InChI is InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-33-37-41-48(51)54-44-47(45-55-49(52)42-38-34-31-30-32-36-40-46(3)4)56-50(53)43-39-35-29-27-24-18-16-14-12-10-8-6-2/h46-47H,5-45H2,1-4H3/t47-/m0/s1.
What are the key properties of [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate?
[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate has a molecular weight of 793.31 g/mol, XLogP of 15.89, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131771355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).