[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate

C49H94O6 — CID 131776065

IUPAC[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-6-7-8-27-36-41-49(52)55-46(43-54-48(51)40-35-31-26-22-18-17-20-24-29-33-38-45(4)5)42-53-47(50)39-34-30-25-21-16-14-12-10-9-11-13-15-19-23-28-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
InChIKeyXVZZJXCGNQXMJF-DXQCBLCSSA-N
MW779.28 g/mol
LogP15.36
Rot. Bonds43

About [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate

[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate (PubChem CID 131776065) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate
PubChem CID131776065
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C49H94O6/c1-6-7-8-27-36-41-49(52)55-46(43-54-48(51)40-35-31-26-22-18-17-20-24-29-33-38-45(4)5)42-53-47(50)39-34-30-25-21-16-14-12-10-9-11-13-15-19-23-28-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
InChIKeyXVZZJXCGNQXMJF-DXQCBLCSSA-N
XLogP15.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.36
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-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate?
The IUPAC name of [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate (CID 131776065) is [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate?
The canonical SMILES for [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate is CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate?
The InChIKey is XVZZJXCGNQXMJF-DXQCBLCSSA-N. The full InChI is InChI=1S/C49H94O6/c1-6-7-8-27-36-41-49(52)55-46(43-54-48(51)40-35-31-26-22-18-17-20-24-29-33-38-45(4)5)42-53-47(50)39-34-30-25-21-16-14-12-10-9-11-13-15-19-23-28-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1.
What are the key properties of [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate?
[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate has a molecular weight of 779.28 g/mol, XLogP of 15.36, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 131776065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).