[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate

C44H84O6 — CID 131817979

IUPAC[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-43(46)49-39-41(38-48-42(45)35-31-26-10-8-6-2)50-44(47)37-33-29-25-22-21-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m1/s1
InChIKeyGGUKUSHPDSNFRX-VQJSHJPSSA-N
MW709.15 g/mol
LogP13.55
Rot. Bonds39

About [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate

[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate (PubChem CID 131817979) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate
PubChem CID131817979
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Name[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-43(46)49-39-41(38-48-42(45)35-31-26-10-8-6-2)50-44(47)37-33-29-25-22-21-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m1/s1
InChIKeyGGUKUSHPDSNFRX-VQJSHJPSSA-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)-2,3-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 [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate?
The IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate (CID 131817979) is [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate?
The canonical SMILES for [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate?
The InChIKey is GGUKUSHPDSNFRX-VQJSHJPSSA-N. The full InChI is InChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-43(46)49-39-41(38-48-42(45)35-31-26-10-8-6-2)50-44(47)37-33-29-25-22-21-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m1/s1.
What are the key properties of [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate?
[(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate 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 [(2R)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 131817979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).