3-hexadecylperoxypropane-1,2-diol

C19H40O4 — CID 57090366

IUPAC3-hexadecylperoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOOCC(O)CO
InChIInChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-23-18-19(21)17-20/h19-21H,2-18H2,1H3
InChIKeyNGXQYIUTTZZUHT-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.77
Rot. Bonds19

About 3-hexadecylperoxypropane-1,2-diol

3-hexadecylperoxypropane-1,2-diol (PubChem CID 57090366) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-hexadecylperoxypropane-1,2-diol.

Molecular Properties

Compound Name3-hexadecylperoxypropane-1,2-diol
PubChem CID57090366
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Name3-hexadecylperoxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOOCC(O)CO
InChIInChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-23-18-19(21)17-20/h19-21H,2-18H2,1H3
InChIKeyNGXQYIUTTZZUHT-UHFFFAOYSA-N
XLogP4.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[4-(2,3-dihydroxypropylperoxy)butylperoxy]propane-1,2-diol
CID 174669486
3-propylperoxypropane-1,2-diol
CID 87234101
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylperoxypropane-1,2-diol?
The IUPAC name of 3-hexadecylperoxypropane-1,2-diol (CID 57090366) is 3-hexadecylperoxypropane-1,2-diol.
What is the SMILES notation for 3-hexadecylperoxypropane-1,2-diol?
The canonical SMILES for 3-hexadecylperoxypropane-1,2-diol is CCCCCCCCCCCCCCCCOOCC(O)CO.
What is the InChIKey of 3-hexadecylperoxypropane-1,2-diol?
The InChIKey is NGXQYIUTTZZUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-23-18-19(21)17-20/h19-21H,2-18H2,1H3.
What are the key properties of 3-hexadecylperoxypropane-1,2-diol?
3-hexadecylperoxypropane-1,2-diol has a molecular weight of 332.53 g/mol, XLogP of 4.77, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylperoxypropane-1,2-diol is sourced from PubChem (CID 57090366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).