[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate

C51H100O5 — CID 131753294

IUPAC[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(48-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
InChIKeyXIBNCRQXMNTDBS-ANFMRNGASA-N
MW793.36 g/mol
LogP16.90
Rot. Bonds48

About [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate

[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate (PubChem CID 131753294) has the molecular formula C51H100O5 and a molecular weight of 793.36 g/mol. Its IUPAC name is [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
PubChem CID131753294
Molecular FormulaC51H100O5
Molecular Weight793.36 g/mol
Exact Mass792.76
IUPAC Name[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(48-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
InChIKeyXIBNCRQXMNTDBS-ANFMRNGASA-N
XLogP16.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.36
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131771074
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate (CID 131753294) is [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate?
The InChIKey is XIBNCRQXMNTDBS-ANFMRNGASA-N. The full InChI is InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(48-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1.
What are the key properties of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate?
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate has a molecular weight of 793.36 g/mol, XLogP of 16.90, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 131753294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).