3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol

C12H16O4 — CID 117321952

IUPAC3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
SMILESCOc1ccc2c(c1CCCO)COCO2
InChIInChI=1S/C12H16O4/c1-14-11-4-5-12-10(7-15-8-16-12)9(11)3-2-6-13/h4-5,13H,2-3,6-8H2,1H3
InChIKeyFIBSTNAAOVKBFZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.49
Rot. Bonds4

About 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol (PubChem CID 117321952) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
PubChem CID117321952
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
SMILESCOc1ccc2c(c1CCCO)COCO2
InChIInChI=1S/C12H16O4/c1-14-11-4-5-12-10(7-15-8-16-12)9(11)3-2-6-13/h4-5,13H,2-3,6-8H2,1H3
InChIKeyFIBSTNAAOVKBFZ-UHFFFAOYSA-N
XLogP1.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117302756
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
3-(2-ethyl-3,6-dimethoxyphenyl)propan-1-ol
CID 117322230
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
CID 84704764
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethanol
CID 117300099
3-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117328430
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The IUPAC name of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol (CID 117321952) is 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol.
What is the SMILES notation for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The canonical SMILES for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol is COc1ccc2c(c1CCCO)COCO2.
What is the InChIKey of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol?
The InChIKey is FIBSTNAAOVKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-14-11-4-5-12-10(7-15-8-16-12)9(11)3-2-6-13/h4-5,13H,2-3,6-8H2,1H3.
What are the key properties of 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol?
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol is sourced from PubChem (CID 117321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).