[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate

C27H52O5 — CID 131802093

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H52O5/c1-4-5-6-13-17-20-26(29)31-23-25(22-28)32-27(30)21-18-15-12-10-8-7-9-11-14-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChIKeyRXVQXLYSUIQGMA-VWLOTQADSA-N
MW456.71 g/mol
LogP7.13
Rot. Bonds23

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate (PubChem CID 131802093) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate
PubChem CID131802093
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C27H52O5/c1-4-5-6-13-17-20-26(29)31-23-25(22-28)32-27(30)21-18-15-12-10-8-7-9-11-14-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChIKeyRXVQXLYSUIQGMA-VWLOTQADSA-N
XLogP7.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.13
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] 14-methylpentadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate (CID 131802093) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate?
The InChIKey is RXVQXLYSUIQGMA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H52O5/c1-4-5-6-13-17-20-26(29)31-23-25(22-28)32-27(30)21-18-15-12-10-8-7-9-11-14-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate has a molecular weight of 456.71 g/mol, XLogP of 7.13, 23 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] 14-methylpentadecanoate is sourced from PubChem (CID 131802093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).