[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate

C25H48O5 — CID 131802089

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-21-23(20-26)30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m0/s1
InChIKeyMRSMETVNAFOLJW-QHCPKHFHSA-N
MW428.65 g/mol
LogP6.35
Rot. Bonds21

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate (PubChem CID 131802089) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate
PubChem CID131802089
Molecular FormulaC25H48O5
Molecular Weight428.65 g/mol
Exact Mass428.35
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-21-23(20-26)30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m0/s1
InChIKeyMRSMETVNAFOLJW-QHCPKHFHSA-N
XLogP6.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.35
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] 12-methyltridecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate (CID 131802089) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate?
The InChIKey is MRSMETVNAFOLJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-21-23(20-26)30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate has a molecular weight of 428.65 g/mol, XLogP of 6.35, 21 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] 12-methyltridecanoate is sourced from PubChem (CID 131802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).