acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate

C21H40O7 — CID 139994864

IUPACacetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCC(C(=O)OOC(C)=O)C(O)C(O)CO
InChIInChI=1S/C21H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(25)19(24)16-22)21(26)28-27-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3
InChIKeyQKGCSAJSQLTUBG-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.43
Rot. Bonds17

About acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate

acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate (PubChem CID 139994864) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate.

Molecular Properties

Compound Nameacetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
PubChem CID139994864
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Nameacetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCC(C(=O)OOC(C)=O)C(O)C(O)CO
InChIInChI=1S/C21H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(25)19(24)16-22)21(26)28-27-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3
InChIKeyQKGCSAJSQLTUBG-UHFFFAOYSA-N
XLogP3.43
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate
CID 140699791
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
CID 162354268
methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
CID 140566999
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
CID 142703860
4-pentyldodecane-1,2,3-triol
CID 175047891
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid
CID 140566992
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate?
The IUPAC name of acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate (CID 139994864) is acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate.
What is the SMILES notation for acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate?
The canonical SMILES for acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate is CCCCCCCCCCCCCCC(C(=O)OOC(C)=O)C(O)C(O)CO.
What is the InChIKey of acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate?
The InChIKey is QKGCSAJSQLTUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(25)19(24)16-22)21(26)28-27-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3.
What are the key properties of acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate?
acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate has a molecular weight of 404.54 g/mol, XLogP of 3.43, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate is sourced from PubChem (CID 139994864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).