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

C28H54O5 — CID 131802096

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C28H54O5/c1-4-6-7-14-18-21-27(30)32-24-26(23-29)33-28(31)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26,29H,4-24H2,1-3H3/t25?,26-/m0/s1
InChIKeyVRYAYBSDULXIKB-AMVUTOCUSA-N
MW470.74 g/mol
LogP7.52
Rot. Bonds24

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

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate (PubChem CID 131802096) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate
PubChem CID131802096
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C28H54O5/c1-4-6-7-14-18-21-27(30)32-24-26(23-29)33-28(31)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26,29H,4-24H2,1-3H3/t25?,26-/m0/s1
InChIKeyVRYAYBSDULXIKB-AMVUTOCUSA-N
XLogP7.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.52
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-methylhexadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate (CID 131802096) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate?
The InChIKey is VRYAYBSDULXIKB-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H54O5/c1-4-6-7-14-18-21-27(30)32-24-26(23-29)33-28(31)22-19-16-13-11-9-8-10-12-15-17-20-25(3)5-2/h25-26,29H,4-24H2,1-3H3/t25?,26-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate has a molecular weight of 470.74 g/mol, XLogP of 7.52, 24 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-methylhexadecanoate is sourced from PubChem (CID 131802096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).