[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate

C44H84O6 — CID 131779346

IUPAC[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C44H84O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-29-33-37-44(47)50-41(38-48-42(45)35-31-27-22-13-11-9-6-2)39-49-43(46)36-32-28-25-24-26-30-34-40(4)7-3/h40-41H,5-39H2,1-4H3/t40?,41-/m0/s1
InChIKeyUZSQCCXTSGLFQF-ABUZLUSGSA-N
MW709.15 g/mol
LogP13.55
Rot. Bonds39

About [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate

[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate (PubChem CID 131779346) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
PubChem CID131779346
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Name[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C44H84O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-29-33-37-44(47)50-41(38-48-42(45)35-31-27-22-13-11-9-6-2)39-49-43(46)36-32-28-25-24-26-30-34-40(4)7-3/h40-41H,5-39H2,1-4H3/t40?,41-/m0/s1
InChIKeyUZSQCCXTSGLFQF-ABUZLUSGSA-N
XLogP13.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 513.55
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
[(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
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate (CID 131779346) is [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The InChIKey is UZSQCCXTSGLFQF-ABUZLUSGSA-N. The full InChI is InChI=1S/C44H84O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-29-33-37-44(47)50-41(38-48-42(45)35-31-27-22-13-11-9-6-2)39-49-43(46)36-32-28-25-24-26-30-34-40(4)7-3/h40-41H,5-39H2,1-4H3/t40?,41-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate has a molecular weight of 709.15 g/mol, XLogP of 13.55, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate is sourced from PubChem (CID 131779346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).