[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate

C36H70O5 — CID 131802109

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H70O5/c1-4-6-7-22-26-29-35(38)40-32-34(31-37)41-36(39)30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-25-28-33(3)5-2/h33-34,37H,4-32H2,1-3H3/t33?,34-/m0/s1
InChIKeyPKILHKNNUJAABG-DNKZHYAASA-N
MW582.95 g/mol
LogP10.64
Rot. Bonds32

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131802109) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131802109
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H70O5/c1-4-6-7-22-26-29-35(38)40-32-34(31-37)41-36(39)30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-25-28-33(3)5-2/h33-34,37H,4-32H2,1-3H3/t33?,34-/m0/s1
InChIKeyPKILHKNNUJAABG-DNKZHYAASA-N
XLogP10.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 131802109) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is PKILHKNNUJAABG-DNKZHYAASA-N. The full InChI is InChI=1S/C36H70O5/c1-4-6-7-22-26-29-35(38)40-32-34(31-37)41-36(39)30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-25-28-33(3)5-2/h33-34,37H,4-32H2,1-3H3/t33?,34-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 582.95 g/mol, XLogP of 10.64, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131802109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).