[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate

C26H50O5 — CID 131802091

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m0/s1
InChIKeyAVIVNFATIIEVKI-DEOSSOPVSA-N
MW442.68 g/mol
LogP6.74
Rot. Bonds22

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate (PubChem CID 131802091) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate
PubChem CID131802091
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m0/s1
InChIKeyAVIVNFATIIEVKI-DEOSSOPVSA-N
XLogP6.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.74
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] 13-methyltetradecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate (CID 131802091) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate?
The InChIKey is AVIVNFATIIEVKI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H50O5/c1-4-5-6-12-16-19-25(28)30-22-24(21-27)31-26(29)20-17-14-11-9-7-8-10-13-15-18-23(2)3/h23-24,27H,4-22H2,1-3H3/t24-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 13-methyltetradecanoate has a molecular weight of 442.68 g/mol, XLogP of 6.74, 22 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] 13-methyltetradecanoate is sourced from PubChem (CID 131802091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).