2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol

C12H14O3 — CID 117294612

IUPAC2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol
SMILESOCCc1ccc2c(c1)OC1(CCC1)O2
InChIInChI=1S/C12H14O3/c13-7-4-9-2-3-10-11(8-9)15-12(14-10)5-1-6-12/h2-3,8,13H,1,4-7H2
InChIKeyQMDFSJFYMQOQFR-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.87
Rot. Bonds2

About 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol

2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol (PubChem CID 117294612) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol.

Molecular Properties

Compound Name2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol
PubChem CID117294612
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol
SMILESOCCc1ccc2c(c1)OC1(CCC1)O2
InChIInChI=1S/C12H14O3/c13-7-4-9-2-3-10-11(8-9)15-12(14-10)5-1-6-12/h2-3,8,13H,1,4-7H2
InChIKeyQMDFSJFYMQOQFR-UHFFFAOYSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol?
The IUPAC name of 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol (CID 117294612) is 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol.
What is the SMILES notation for 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol?
The canonical SMILES for 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol is OCCc1ccc2c(c1)OC1(CCC1)O2.
What is the InChIKey of 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol?
The InChIKey is QMDFSJFYMQOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-4-9-2-3-10-11(8-9)15-12(14-10)5-1-6-12/h2-3,8,13H,1,4-7H2.
What are the key properties of 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol?
2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol has a molecular weight of 206.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylethanol is sourced from PubChem (CID 117294612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).