[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate

C24H46O5 — CID 131802086

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C24H46O5/c1-4-5-6-10-14-17-23(26)28-20-22(19-25)29-24(27)18-15-12-9-7-8-11-13-16-21(2)3/h21-22,25H,4-20H2,1-3H3/t22-/m0/s1
InChIKeyGKNXRZBURCGKOT-QFIPXVFZSA-N
MW414.63 g/mol
LogP5.96
Rot. Bonds20

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate (PubChem CID 131802086) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate
PubChem CID131802086
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C24H46O5/c1-4-5-6-10-14-17-23(26)28-20-22(19-25)29-24(27)18-15-12-9-7-8-11-13-16-21(2)3/h21-22,25H,4-20H2,1-3H3/t22-/m0/s1
InChIKeyGKNXRZBURCGKOT-QFIPXVFZSA-N
XLogP5.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.96
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] 11-methyldodecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate (CID 131802086) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate?
The InChIKey is GKNXRZBURCGKOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H46O5/c1-4-5-6-10-14-17-23(26)28-20-22(19-25)29-24(27)18-15-12-9-7-8-11-13-16-21(2)3/h21-22,25H,4-20H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate has a molecular weight of 414.63 g/mol, XLogP of 5.96, 20 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] 11-methyldodecanoate is sourced from PubChem (CID 131802086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).