1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate

C24H48O4S — CID 87182789

IUPAC1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC(CO)CO
InChIInChI=1S/C24H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-24(27)28-23(21-25)22-26/h23,25-26H,2-22H2,1H3
InChIKeyAPUQNIWIXZLNCE-UHFFFAOYSA-N
MW432.71 g/mol
LogP6.27
Rot. Bonds23

About 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate

1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate (PubChem CID 87182789) has the molecular formula C24H48O4S and a molecular weight of 432.71 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate
PubChem CID87182789
Molecular FormulaC24H48O4S
Molecular Weight432.71 g/mol
Exact Mass432.33
IUPAC Name1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC(CO)CO
InChIInChI=1S/C24H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-24(27)28-23(21-25)22-26/h23,25-26H,2-22H2,1H3
InChIKeyAPUQNIWIXZLNCE-UHFFFAOYSA-N
XLogP6.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 56.27
H-Bond Donors ≤ 52
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 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate (CID 87182789) is 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCSCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate?
The InChIKey is APUQNIWIXZLNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-24(27)28-23(21-25)22-26/h23,25-26H,2-22H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate?
1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate has a molecular weight of 432.71 g/mol, XLogP of 6.27, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 3-octadecylsulfanylpropanoate is sourced from PubChem (CID 87182789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).