[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate

C32H62O5 — CID 131802105

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C32H62O5/c1-4-6-7-18-22-25-31(34)36-28-30(27-33)37-32(35)26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-29(3)5-2/h29-30,33H,4-28H2,1-3H3/t29?,30-/m0/s1
InChIKeyIVOJJVMWEBKSAK-ZSXSBBPPSA-N
MW526.84 g/mol
LogP9.08
Rot. Bonds28

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate (PubChem CID 131802105) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate
PubChem CID131802105
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C32H62O5/c1-4-6-7-18-22-25-31(34)36-28-30(27-33)37-32(35)26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-29(3)5-2/h29-30,33H,4-28H2,1-3H3/t29?,30-/m0/s1
InChIKeyIVOJJVMWEBKSAK-ZSXSBBPPSA-N
XLogP9.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.08
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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Related Compounds

Monostearin
CID 24699
Glyceryl Myristate
CID 79050
2-Palmitoylglycerol
CID 123409
Glyceryl 1,3-distearate
CID 101269
1,3-Dipalmitin
CID 68149
1-Palmitoyl-sn-glycerol
CID 3084463
Glyceryl Monobehenate
CID 5362585
1-Monopalmitin
CID 14900
Glyceryl 1,2-dicaprylate
CID 1323
Glyceryl Arachidate
CID 3246944
1,2-Dipalmitoyl-sn-glycerol
CID 644078
1,2-Didecanoylglycerol
CID 1321

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate (CID 131802105) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate?
The InChIKey is IVOJJVMWEBKSAK-ZSXSBBPPSA-N. The full InChI is InChI=1S/C32H62O5/c1-4-6-7-18-22-25-31(34)36-28-30(27-33)37-32(35)26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-29(3)5-2/h29-30,33H,4-28H2,1-3H3/t29?,30-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 18-methylicosanoate has a molecular weight of 526.84 g/mol, XLogP of 9.08, 28 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] 18-methylicosanoate is sourced from PubChem (CID 131802105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).