[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate

C61H120O5 — CID 131755112

IUPAC[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-59(58-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m1/s1
InChIKeyHVTDKYGAAKUWDL-OBEXFZABSA-N
MW933.63 g/mol
LogP20.80
Rot. Bonds58

About [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate (PubChem CID 131755112) has the molecular formula C61H120O5 and a molecular weight of 933.63 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
PubChem CID131755112
Molecular FormulaC61H120O5
Molecular Weight933.63 g/mol
Exact Mass932.91
IUPAC Name[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-59(58-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m1/s1
InChIKeyHVTDKYGAAKUWDL-OBEXFZABSA-N
XLogP20.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.63
LogP ≤ 520.80
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-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
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)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate (CID 131755112) is [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate?
The InChIKey is HVTDKYGAAKUWDL-OBEXFZABSA-N. The full InChI is InChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-59(58-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m1/s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate?
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate has a molecular weight of 933.63 g/mol, XLogP of 20.80, 58 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).