2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol

C20H24O6 — CID 54128064

IUPAC2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol
SMILESCCCc1cc(COOC)ccc1OC(CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24O6/c1-3-4-15-9-14(12-25-22-2)5-7-17(15)26-20(11-21)16-6-8-18-19(10-16)24-13-23-18/h5-10,20-21H,3-4,11-13H2,1-2H3
InChIKeyNSJNCXDFDLKRGF-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.56
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol

2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol (PubChem CID 54128064) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol
PubChem CID54128064
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol
SMILESCCCc1cc(COOC)ccc1OC(CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24O6/c1-3-4-15-9-14(12-25-22-2)5-7-17(15)26-20(11-21)16-6-8-18-19(10-16)24-13-23-18/h5-10,20-21H,3-4,11-13H2,1-2H3
InChIKeyNSJNCXDFDLKRGF-UHFFFAOYSA-N
XLogP3.56
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
CID 72806498
1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198322
N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
5-(2-methoxyethoxymethoxymethyl)-1,3-benzodioxole
CID 13257944

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol (CID 54128064) is 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol is CCCc1cc(COOC)ccc1OC(CO)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol?
The InChIKey is NSJNCXDFDLKRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-3-4-15-9-14(12-25-22-2)5-7-17(15)26-20(11-21)16-6-8-18-19(10-16)24-13-23-18/h5-10,20-21H,3-4,11-13H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol?
2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol has a molecular weight of 360.41 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[4-(methylperoxymethyl)-2-propylphenoxy]ethanol is sourced from PubChem (CID 54128064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).