[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate

C45H86O6 — CID 131803582

IUPAC[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C45H86O6/c1-5-8-10-12-14-16-17-18-20-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-24-19-15-13-11-9-6-2)40-50-44(47)37-33-29-25-22-21-23-27-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1
InChIKeyJJSYGDLEOJDTPM-QWRJABQPSA-N
MW723.18 g/mol
LogP13.94
Rot. Bonds40

About [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate

[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate (PubChem CID 131803582) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate
PubChem CID131803582
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C45H86O6/c1-5-8-10-12-14-16-17-18-20-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-24-19-15-13-11-9-6-2)40-50-44(47)37-33-29-25-22-21-23-27-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1
InChIKeyJJSYGDLEOJDTPM-QWRJABQPSA-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-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-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate (CID 131803582) is [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate?
The InChIKey is JJSYGDLEOJDTPM-QWRJABQPSA-N. The full InChI is InChI=1S/C45H86O6/c1-5-8-10-12-14-16-17-18-20-26-30-34-38-45(48)51-42(39-49-43(46)36-32-28-24-19-15-13-11-9-6-2)40-50-44(47)37-33-29-25-22-21-23-27-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate?
[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate 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)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate is sourced from PubChem (CID 131803582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).