[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate

C52H92O6 — CID 11193686

IUPAC[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C52H92O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-50(53)56-43-49(58-52(55)46(5)48-40-38-47(39-41-48)42-45(3)4)44-57-51(54)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-41,45-46,49H,6-37,42-44H2,1-5H3
InChIKeyFFXOTWLWPIDZNO-UHFFFAOYSA-N
MW813.30 g/mol
LogP15.51
Rot. Bonds41

About [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate

[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate (PubChem CID 11193686) has the molecular formula C52H92O6 and a molecular weight of 813.30 g/mol. Its IUPAC name is [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
PubChem CID11193686
Molecular FormulaC52H92O6
Molecular Weight813.30 g/mol
Exact Mass812.69
IUPAC Name[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C52H92O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-50(53)56-43-49(58-52(55)46(5)48-40-38-47(39-41-48)42-45(3)4)44-57-51(54)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-41,45-46,49H,6-37,42-44H2,1-5H3
InChIKeyFFXOTWLWPIDZNO-UHFFFAOYSA-N
XLogP15.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.30
LogP ≤ 515.51
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

[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
CID 95242609
1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
CID 177352921
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate (CID 11193686) is [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
The InChIKey is FFXOTWLWPIDZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-50(53)56-43-49(58-52(55)46(5)48-40-38-47(39-41-48)42-45(3)4)44-57-51(54)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-41,45-46,49H,6-37,42-44H2,1-5H3.
What are the key properties of [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate?
[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate has a molecular weight of 813.30 g/mol, XLogP of 15.51, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 11193686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).