2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol

C12H16O3 — CID 117297529

IUPAC2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
SMILESCc1cc2c(c(C(C)CO)c1C)OCO2
InChIInChI=1S/C12H16O3/c1-7-4-10-12(15-6-14-10)11(9(7)3)8(2)5-13/h4,8,13H,5-6H2,1-3H3
InChIKeyUHTRUWZEBBBMLM-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.13
Rot. Bonds2

About 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol

2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol (PubChem CID 117297529) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
PubChem CID117297529
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
SMILESCc1cc2c(c(C(C)CO)c1C)OCO2
InChIInChI=1S/C12H16O3/c1-7-4-10-12(15-6-14-10)11(9(7)3)8(2)5-13/h4,8,13H,5-6H2,1-3H3
InChIKeyUHTRUWZEBBBMLM-UHFFFAOYSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117437407
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117297524
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The IUPAC name of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol (CID 117297529) is 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol.
What is the SMILES notation for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The canonical SMILES for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol is Cc1cc2c(c(C(C)CO)c1C)OCO2.
What is the InChIKey of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The InChIKey is UHTRUWZEBBBMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-4-10-12(15-6-14-10)11(9(7)3)8(2)5-13/h4,8,13H,5-6H2,1-3H3.
What are the key properties of 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol has a molecular weight of 208.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol is sourced from PubChem (CID 117297529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).