[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate

C45H86O6 — CID 131779126

IUPAC[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-5-7-9-11-13-14-17-22-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-23-12-10-8-6-2)40-50-44(47)37-33-29-25-21-19-16-15-18-20-24-27-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1
InChIKeyBIMXGZMEJHCOJN-WBCKFURZSA-N
MW723.18 g/mol
LogP13.94
Rot. Bonds40

About [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate

[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate (PubChem CID 131779126) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate
PubChem CID131779126
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H86O6/c1-5-7-9-11-13-14-17-22-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-23-12-10-8-6-2)40-50-44(47)37-33-29-25-21-19-16-15-18-20-24-27-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1
InChIKeyBIMXGZMEJHCOJN-WBCKFURZSA-N
XLogP13.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 513.94
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)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate?
The IUPAC name of [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate (CID 131779126) is [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate?
The canonical SMILES for [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate is CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate?
The InChIKey is BIMXGZMEJHCOJN-WBCKFURZSA-N. The full InChI is InChI=1S/C45H86O6/c1-5-7-9-11-13-14-17-22-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-23-12-10-8-6-2)40-50-44(47)37-33-29-25-21-19-16-15-18-20-24-27-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1.
What are the key properties of [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate?
[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate has a molecular weight of 723.18 g/mol, XLogP of 13.94, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate is sourced from PubChem (CID 131779126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).