1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate

C23H44O6 — CID 101491183

IUPAC1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O
InChIInChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28-20(2)26)17-23(27)29-22(18-24)19-25/h21-22,24-25H,3-19H2,1-2H3/t21-/m1/s1
InChIKeyNIYVBTJLTZSNNA-OAQYLSRUSA-N
MW416.60 g/mol
LogP4.69
Rot. Bonds20

About 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate

1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate (PubChem CID 101491183) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate
PubChem CID101491183
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O
InChIInChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28-20(2)26)17-23(27)29-22(18-24)19-25/h21-22,24-25H,3-19H2,1-2H3/t21-/m1/s1
InChIKeyNIYVBTJLTZSNNA-OAQYLSRUSA-N
XLogP4.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tricaprylin
CID 10850
Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Glycol monostearate
CID 24762
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Sorbitan monooctadecanoate
CID 16218600
Glyceryl Myristate
CID 79050
Monolaurin
CID 14871
2-Palmitoylglycerol
CID 123409
1,3-Dipalmitin
CID 68149
Sorbitan monododecanoate
CID 11046239

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate (CID 101491183) is 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate is CCCCCCCCCCCCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate?
The InChIKey is NIYVBTJLTZSNNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28-20(2)26)17-23(27)29-22(18-24)19-25/h21-22,24-25H,3-19H2,1-2H3/t21-/m1/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate?
1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate has a molecular weight of 416.60 g/mol, XLogP of 4.69, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (3R)-3-acetyloxyoctadecanoate is sourced from PubChem (CID 101491183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).