[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate

C55H106O6 — CID 131803690

IUPAC[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C55H106O6/c1-5-8-10-12-14-16-17-27-32-36-40-44-48-55(58)61-52(49-59-53(56)46-42-38-34-29-15-13-11-9-6-2)50-60-54(57)47-43-39-35-31-28-25-23-21-19-18-20-22-24-26-30-33-37-41-45-51(4)7-3/h51-52H,5-50H2,1-4H3/t51?,52-/m0/s1
InChIKeyVVCRTSHWKFNNMD-KRIWGXSWSA-N
MW863.45 g/mol
LogP17.84
Rot. Bonds50

About [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate

[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate (PubChem CID 131803690) has the molecular formula C55H106O6 and a molecular weight of 863.45 g/mol. Its IUPAC name is [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate
PubChem CID131803690
Molecular FormulaC55H106O6
Molecular Weight863.45 g/mol
Exact Mass862.80
IUPAC Name[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C55H106O6/c1-5-8-10-12-14-16-17-27-32-36-40-44-48-55(58)61-52(49-59-53(56)46-42-38-34-29-15-13-11-9-6-2)50-60-54(57)47-43-39-35-31-28-25-23-21-19-18-20-22-24-26-30-33-37-41-45-51(4)7-3/h51-52H,5-50H2,1-4H3/t51?,52-/m0/s1
InChIKeyVVCRTSHWKFNNMD-KRIWGXSWSA-N
XLogP17.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.45
LogP ≤ 517.84
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)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate (CID 131803690) is [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate?
The InChIKey is VVCRTSHWKFNNMD-KRIWGXSWSA-N. The full InChI is InChI=1S/C55H106O6/c1-5-8-10-12-14-16-17-27-32-36-40-44-48-55(58)61-52(49-59-53(56)46-42-38-34-29-15-13-11-9-6-2)50-60-54(57)47-43-39-35-31-28-25-23-21-19-18-20-22-24-26-30-33-37-41-45-51(4)7-3/h51-52H,5-50H2,1-4H3/t51?,52-/m0/s1.
What are the key properties of [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate?
[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate has a molecular weight of 863.45 g/mol, XLogP of 17.84, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 131803690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).