4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

C12H14O4 — CID 15699856

IUPAC4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1c(OC)cc2c(c1OC)OCO2
InChIInChI=1S/C12H14O4/c1-4-5-8-9(13-2)6-10-12(11(8)14-3)16-7-15-10/h4,6H,1,5,7H2,2-3H3
InChIKeyDLXIQKGNIITZEK-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.16
Rot. Bonds4

About 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole (PubChem CID 15699856) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole.

Molecular Properties

Compound Name4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
PubChem CID15699856
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1c(OC)cc2c(c1OC)OCO2
InChIInChI=1S/C12H14O4/c1-4-5-8-9(13-2)6-10-12(11(8)14-3)16-7-15-10/h4,6H,1,5,7H2,2-3H3
InChIKeyDLXIQKGNIITZEK-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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Related Compounds

Piperonyl Butoxide
CID 5794
Safrole
CID 5144
Isosafrole
CID 637796
Asarone
CID 636822
Myristicin
CID 4276
Elemicin
CID 10248
Piperonyl acetate
CID 9473
Apiole
CID 10659
precocene II
CID 12565
alpha-Ethenyl-1,3-benzodioxole-5-methanol
CID 21268
Piperonyl alcohol
CID 10322
Dihydrosafrole
CID 7197

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The IUPAC name of 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole (CID 15699856) is 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole.
What is the SMILES notation for 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The canonical SMILES for 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole is C=CCc1c(OC)cc2c(c1OC)OCO2.
What is the InChIKey of 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
The InChIKey is DLXIQKGNIITZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-8-9(13-2)6-10-12(11(8)14-3)16-7-15-10/h4,6H,1,5,7H2,2-3H3.
What are the key properties of 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole?
4,6-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 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole is sourced from PubChem (CID 15699856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).