3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol

C12H16O4 — CID 91665287

IUPAC3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
SMILESOCCCc1cc2c(cc1CCO)OCO2
InChIInChI=1S/C12H16O4/c13-4-1-2-9-6-11-12(16-8-15-11)7-10(9)3-5-14/h6-7,13-14H,1-5,8H2
InChIKeySNKYFWHQYXFICH-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.88
Rot. Bonds5

About 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol

3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol (PubChem CID 91665287) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
PubChem CID91665287
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
SMILESOCCCc1cc2c(cc1CCO)OCO2
InChIInChI=1S/C12H16O4/c13-4-1-2-9-6-11-12(16-8-15-11)7-10(9)3-5-14/h6-7,13-14H,1-5,8H2
InChIKeySNKYFWHQYXFICH-UHFFFAOYSA-N
XLogP0.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-fluoro-1,3-benzodioxol-5-yl)ethanol
CID 117279735
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619209
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868
6-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-5-ol
CID 14484893
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297652
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
3-([1,3]dioxolo[4,5-f]benzotriazol-2-yl)propan-1-ol
CID 83968850

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol?
The IUPAC name of 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol (CID 91665287) is 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol?
The canonical SMILES for 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol is OCCCc1cc2c(cc1CCO)OCO2.
What is the InChIKey of 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol?
The InChIKey is SNKYFWHQYXFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-4-1-2-9-6-11-12(16-8-15-11)7-10(9)3-5-14/h6-7,13-14H,1-5,8H2.
What are the key properties of 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol?
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol is sourced from PubChem (CID 91665287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).