4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

C12H14O4 — CID 10659

IUPAC4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKeyQQRSPHJOOXUALR-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.16
Rot. Bonds4

About 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole (PubChem CID 10659) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole.

Molecular Properties

Compound Name4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
PubChem CID10659
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKeyQQRSPHJOOXUALR-UHFFFAOYSA-N
XLogP2.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The IUPAC name of 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole (CID 10659) is 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole.
What is the SMILES notation for 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The canonical SMILES for 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole is C=CCc1cc(OC)c2c(c1OC)OCO2.
What is the InChIKey of 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The InChIKey is QQRSPHJOOXUALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3.
What are the key properties of 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole has a molecular weight of 222.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole is sourced from PubChem (CID 10659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).