1,3-benzodioxole;ethane;ethene

C11H16O2 — CID 143197375

IUPAC1,3-benzodioxole;ethane;ethene
SMILESC=C.CC.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.C2H6.C2H4/c1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,5H2;1-2H3;1-2H2
InChIKeyDJRGMXKCZZIROZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.24
Rot. Bonds

About 1,3-benzodioxole;ethane;ethene

1,3-benzodioxole;ethane;ethene (PubChem CID 143197375) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,3-benzodioxole;ethane;ethene.

Molecular Properties

Compound Name1,3-benzodioxole;ethane;ethene
PubChem CID143197375
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,3-benzodioxole;ethane;ethene
SMILESC=C.CC.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.C2H6.C2H4/c1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,5H2;1-2H3;1-2H2
InChIKeyDJRGMXKCZZIROZ-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-benzodioxole;ethane;ethene?
The IUPAC name of 1,3-benzodioxole;ethane;ethene (CID 143197375) is 1,3-benzodioxole;ethane;ethene.
What is the SMILES notation for 1,3-benzodioxole;ethane;ethene?
The canonical SMILES for 1,3-benzodioxole;ethane;ethene is C=C.CC.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;ethane;ethene?
The InChIKey is DJRGMXKCZZIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H6.C2H4/c1-2-4-7-6(3-1)8-5-9-7;2*1-2/h1-4H,5H2;1-2H3;1-2H2.
What are the key properties of 1,3-benzodioxole;ethane;ethene?
1,3-benzodioxole;ethane;ethene has a molecular weight of 180.25 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;ethane;ethene is sourced from PubChem (CID 143197375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).