1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol

C13H18O3 — CID 65351243

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyBWQSAAXUYWTDOC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol (PubChem CID 65351243) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
PubChem CID65351243
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyBWQSAAXUYWTDOC-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol (CID 65351243) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol is CC(C)CC(O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
The InChIKey is BWQSAAXUYWTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)7-10(14)13-8-15-11-5-3-4-6-12(11)16-13/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 65351243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).