3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol

C12H16O3 — CID 117297652

IUPAC3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
SMILESCc1cc(CCCO)c2c(c1C)OCO2
InChIInChI=1S/C12H16O3/c1-8-6-10(4-3-5-13)12-11(9(8)2)14-7-15-12/h6,13H,3-5,7H2,1-2H3
InChIKeyOJFPKPWFNASFEY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.96
Rot. Bonds3

About 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol

3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol (PubChem CID 117297652) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
PubChem CID117297652
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
SMILESCc1cc(CCCO)c2c(c1C)OCO2
InChIInChI=1S/C12H16O3/c1-8-6-10(4-3-5-13)12-11(9(8)2)14-7-15-12/h6,13H,3-5,7H2,1-2H3
InChIKeyOJFPKPWFNASFEY-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6,7-dimethyl-1,3-benzodioxol-4-yl)methanol
CID 117278326
(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117284629
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
2-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethanol
CID 142077480
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305862
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
CID 91665287
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117318284

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The IUPAC name of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol (CID 117297652) is 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol.
What is the SMILES notation for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The canonical SMILES for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol is Cc1cc(CCCO)c2c(c1C)OCO2.
What is the InChIKey of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
The InChIKey is OJFPKPWFNASFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-6-10(4-3-5-13)12-11(9(8)2)14-7-15-12/h6,13H,3-5,7H2,1-2H3.
What are the key properties of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol?
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol has a molecular weight of 208.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol is sourced from PubChem (CID 117297652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).