[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate

C49H94O6 — CID 131778897

IUPAC[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H94O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38-42-49(52)55-46(43-53-47(50)40-36-31-11-9-6-2)44-54-48(51)41-37-33-29-26-24-23-25-28-32-35-39-45(4)7-3/h45-46H,5-44H2,1-4H3/t45?,46-/m0/s1
InChIKeyIVRZYLXISFPOGK-RIVVNBGWSA-N
MW779.28 g/mol
LogP15.50
Rot. Bonds44

About [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate

[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate (PubChem CID 131778897) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
PubChem CID131778897
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H94O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38-42-49(52)55-46(43-53-47(50)40-36-31-11-9-6-2)44-54-48(51)41-37-33-29-26-24-23-25-28-32-35-39-45(4)7-3/h45-46H,5-44H2,1-4H3/t45?,46-/m0/s1
InChIKeyIVRZYLXISFPOGK-RIVVNBGWSA-N
XLogP15.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.50
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-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate?
The IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate (CID 131778897) is [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate?
The InChIKey is IVRZYLXISFPOGK-RIVVNBGWSA-N. The full InChI is InChI=1S/C49H94O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38-42-49(52)55-46(43-53-47(50)40-36-31-11-9-6-2)44-54-48(51)41-37-33-29-26-24-23-25-28-32-35-39-45(4)7-3/h45-46H,5-44H2,1-4H3/t45?,46-/m0/s1.
What are the key properties of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate?
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate has a molecular weight of 779.28 g/mol, XLogP of 15.50, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 131778897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).