[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate

C55H108O5 — CID 131754071

IUPAC[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1
InChIKeyODFXDTHBFXNCRZ-DTSDQNDWSA-N
MW849.46 g/mol
LogP18.46
Rot. Bonds52

About [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate (PubChem CID 131754071) has the molecular formula C55H108O5 and a molecular weight of 849.46 g/mol. Its IUPAC name is [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
PubChem CID131754071
Molecular FormulaC55H108O5
Molecular Weight849.46 g/mol
Exact Mass848.82
IUPAC Name[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1
InChIKeyODFXDTHBFXNCRZ-DTSDQNDWSA-N
XLogP18.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.46
LogP ≤ 518.46
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

(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2,3-didecoxypropyl decanoate
CID 87344729
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate (CID 131754071) is [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate?
The InChIKey is ODFXDTHBFXNCRZ-DTSDQNDWSA-N. The full InChI is InChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1.
What are the key properties of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate?
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate has a molecular weight of 849.46 g/mol, XLogP of 18.46, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131754071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).