[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C47H90O6 — CID 131778648

IUPAC[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-15-17-22-26-31-36-43(4)5)53-47(50)39-34-29-24-18-14-12-10-11-13-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
InChIKeyXAJHIQNAJJTSOI-SJARJILFSA-N
MW751.23 g/mol
LogP14.58
Rot. Bonds41

About [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131778648) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
PubChem CID131778648
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-15-17-22-26-31-36-43(4)5)53-47(50)39-34-29-24-18-14-12-10-11-13-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
InChIKeyXAJHIQNAJJTSOI-SJARJILFSA-N
XLogP14.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.58
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131778648) is [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The InChIKey is XAJHIQNAJJTSOI-SJARJILFSA-N. The full InChI is InChI=1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-15-17-22-26-31-36-43(4)5)53-47(50)39-34-29-24-18-14-12-10-11-13-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 751.23 g/mol, XLogP of 14.58, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131778648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).