2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol

C12H16O4 — CID 117321978

IUPAC2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
SMILESCOc1cc2c(cc1C(C)(C)CO)OCO2
InChIInChI=1S/C12H16O4/c1-12(2,6-13)8-4-10-11(16-7-15-10)5-9(8)14-3/h4-5,13H,6-7H2,1-3H3
InChIKeyNXOVUNNRXZYETJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.69
Rot. Bonds3

About 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol

2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol (PubChem CID 117321978) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
PubChem CID117321978
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
SMILESCOc1cc2c(cc1C(C)(C)CO)OCO2
InChIInChI=1S/C12H16O4/c1-12(2,6-13)8-4-10-11(16-7-15-10)5-9(8)14-3/h4-5,13H,6-7H2,1-3H3
InChIKeyNXOVUNNRXZYETJ-UHFFFAOYSA-N
XLogP1.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol (CID 117321978) is 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol is COc1cc2c(cc1C(C)(C)CO)OCO2.
What is the InChIKey of 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
The InChIKey is NXOVUNNRXZYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,6-13)8-4-10-11(16-7-15-10)5-9(8)14-3/h4-5,13H,6-7H2,1-3H3.
What are the key properties of 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol?
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117321978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).