[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate

C47H90O6 — CID 131779390

IUPAC[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C47H90O6/c1-5-8-10-12-14-15-23-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-13-11-9-6-2)53-47(50)40-36-32-28-24-21-19-17-16-18-20-22-26-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43?,44-/m0/s1
InChIKeyCKDLZEVSVMOPNJ-GGEHFJKESA-N
MW751.23 g/mol
LogP14.72
Rot. Bonds42

About [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate

[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate (PubChem CID 131779390) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate
PubChem CID131779390
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C47H90O6/c1-5-8-10-12-14-15-23-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-13-11-9-6-2)53-47(50)40-36-32-28-24-21-19-17-16-18-20-22-26-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43?,44-/m0/s1
InChIKeyCKDLZEVSVMOPNJ-GGEHFJKESA-N
XLogP14.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.72
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)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate (CID 131779390) is [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate is CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate?
The InChIKey is CKDLZEVSVMOPNJ-GGEHFJKESA-N. The full InChI is InChI=1S/C47H90O6/c1-5-8-10-12-14-15-23-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-13-11-9-6-2)53-47(50)40-36-32-28-24-21-19-17-16-18-20-22-26-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43?,44-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate?
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate has a molecular weight of 751.23 g/mol, XLogP of 14.72, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 131779390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).