[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate

C52H100O6 — CID 131813854

IUPAC[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-23-26-32-37-42-50(53)56-45-49(58-52(55)44-39-34-29-28-31-36-41-48(5)8-3)46-57-51(54)43-38-33-27-24-21-20-22-25-30-35-40-47(4)7-2/h47-49H,6-46H2,1-5H3/t47?,48?,49-/m1/s1
InChIKeyVSVVBHYJHMJUMF-WNGNZBQBSA-N
MW821.37 g/mol
LogP16.53
Rot. Bonds46

About [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate

[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate (PubChem CID 131813854) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
PubChem CID131813854
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C52H100O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-23-26-32-37-42-50(53)56-45-49(58-52(55)44-39-34-29-28-31-36-41-48(5)8-3)46-57-51(54)43-38-33-27-24-21-20-22-25-30-35-40-47(4)7-2/h47-49H,6-46H2,1-5H3/t47?,48?,49-/m1/s1
InChIKeyVSVVBHYJHMJUMF-WNGNZBQBSA-N
XLogP16.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.53
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 [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate?
The IUPAC name of [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate (CID 131813854) is [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate.
What is the SMILES notation for [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate?
The canonical SMILES for [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate?
The InChIKey is VSVVBHYJHMJUMF-WNGNZBQBSA-N. The full InChI is InChI=1S/C52H100O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-23-26-32-37-42-50(53)56-45-49(58-52(55)44-39-34-29-28-31-36-41-48(5)8-3)46-57-51(54)43-38-33-27-24-21-20-22-25-30-35-40-47(4)7-2/h47-49H,6-46H2,1-5H3/t47?,48?,49-/m1/s1.
What are the key properties of [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate?
[(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate has a molecular weight of 821.37 g/mol, XLogP of 16.53, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(10-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate is sourced from PubChem (CID 131813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).