4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole

C12H14O4 — CID 15559838

IUPAC4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
SMILESC/C=C/c1cc(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,7H2,1-3H3/b5-4+
InChIKeyXKCIPTFOQRVXGG-SNAWJCMRSA-N
MW222.24 g/mol
LogP2.47
Rot. Bonds3

About 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole

4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole (PubChem CID 15559838) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
PubChem CID15559838
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
SMILESC/C=C/c1cc(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,7H2,1-3H3/b5-4+
InChIKeyXKCIPTFOQRVXGG-SNAWJCMRSA-N
XLogP2.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole?
The IUPAC name of 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole (CID 15559838) is 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole is C/C=C/c1cc(OC)c2c(c1OC)OCO2.
What is the InChIKey of 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole?
The InChIKey is XKCIPTFOQRVXGG-SNAWJCMRSA-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,7H2,1-3H3/b5-4+.
What are the key properties of 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole?
4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole has a molecular weight of 222.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 15559838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).