2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol

C13H16O5 — CID 113449294

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol
SMILESOC(COc1ccc2c(c1)OCO2)C1CCOC1
InChIInChI=1S/C13H16O5/c14-11(9-3-4-15-6-9)7-16-10-1-2-12-13(5-10)18-8-17-12/h1-2,5,9,11,14H,3-4,6-8H2
InChIKeyMJTXNLUCNBMMGM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.19
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol

2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol (PubChem CID 113449294) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol
PubChem CID113449294
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol
SMILESOC(COc1ccc2c(c1)OCO2)C1CCOC1
InChIInChI=1S/C13H16O5/c14-11(9-3-4-15-6-9)7-16-10-1-2-12-13(5-10)18-8-17-12/h1-2,5,9,11,14H,3-4,6-8H2
InChIKeyMJTXNLUCNBMMGM-UHFFFAOYSA-N
XLogP1.19
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenoxy)-1-(oxolan-3-yl)ethanol
CID 104753502
1-(oxolan-3-yl)-2-(4-propoxyphenoxy)ethanol
CID 104753632
2-(4-ethylphenoxy)-1-(oxolan-3-yl)ethanol
CID 113449273
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
2-(1,3-benzodioxol-5-yloxy)-1-cyclopentylethanamine
CID 104748816
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2134530
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
1-(oxan-4-yl)-2-phenoxyethanol
CID 63936275
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol (CID 113449294) is 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol is OC(COc1ccc2c(c1)OCO2)C1CCOC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol?
The InChIKey is MJTXNLUCNBMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-11(9-3-4-15-6-9)7-16-10-1-2-12-13(5-10)18-8-17-12/h1-2,5,9,11,14H,3-4,6-8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol?
2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol has a molecular weight of 252.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-(oxolan-3-yl)ethanol is sourced from PubChem (CID 113449294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).