3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol

C12H16O3 — CID 102448955

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCC1(C)Oc2ccc(CCCO)cc2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyPWQMXWYWQFGLNA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.12
Rot. Bonds3

About 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 102448955) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID102448955
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCC1(C)Oc2ccc(CCCO)cc2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyPWQMXWYWQFGLNA-UHFFFAOYSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol (CID 102448955) is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol is CC1(C)Oc2ccc(CCCO)cc2O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is PWQMXWYWQFGLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)14-10-6-5-9(4-3-7-13)8-11(10)15-12/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol?
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 208.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 102448955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).