(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol

C13H18O4 — CID 164702579

IUPAC(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
SMILESCC(C)C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O4/c1-9(2)5-10(14)7-15-11-3-4-12-13(6-11)17-8-16-12/h3-4,6,9-10,14H,5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyFWXCIWWRNQVGIG-SNVBAGLBSA-N
MW238.28 g/mol
LogP2.20
Rot. Bonds5

About (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol

(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol (PubChem CID 164702579) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
PubChem CID164702579
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
SMILESCC(C)C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O4/c1-9(2)5-10(14)7-15-11-3-4-12-13(6-11)17-8-16-12/h3-4,6,9-10,14H,5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyFWXCIWWRNQVGIG-SNVBAGLBSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.20
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
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
(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)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
[(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol (CID 164702579) is (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol is CC(C)C[C@@H](O)COc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol?
The InChIKey is FWXCIWWRNQVGIG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(2)5-10(14)7-15-11-3-4-12-13(6-11)17-8-16-12/h3-4,6,9-10,14H,5,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol?
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol has a molecular weight of 238.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol is sourced from PubChem (CID 164702579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).