1-(1,3-benzodioxol-5-yloxy)pentan-2-ol

C12H16O4 — CID 62041506

IUPAC1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
SMILESCCCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O4/c1-2-3-9(13)7-14-10-4-5-11-12(6-10)16-8-15-11/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyHNQOXZCRWJORJR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol

1-(1,3-benzodioxol-5-yloxy)pentan-2-ol (PubChem CID 62041506) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
PubChem CID62041506
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
SMILESCCCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O4/c1-2-3-9(13)7-14-10-4-5-11-12(6-10)16-8-15-11/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyHNQOXZCRWJORJR-UHFFFAOYSA-N
XLogP1.96
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2134530
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide
CID 51131593
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol (CID 62041506) is 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol is CCCC(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol?
The InChIKey is HNQOXZCRWJORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-9(13)7-14-10-4-5-11-12(6-10)16-8-15-11/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol?
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol has a molecular weight of 224.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)pentan-2-ol is sourced from PubChem (CID 62041506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).