5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole

C10H12O2 — CID 54036155

IUPAC5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole
SMILESC=CCC1C=CC2=C(C1)OCO2
InChIInChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-5,8H,1,3,6-7H2
InChIKeyLJBXBDJEEYJBAC-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.35
Rot. Bonds2

About 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole

5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole (PubChem CID 54036155) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole
PubChem CID54036155
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole
SMILESC=CCC1C=CC2=C(C1)OCO2
InChIInChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-5,8H,1,3,6-7H2
InChIKeyLJBXBDJEEYJBAC-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.35
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 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole?
The IUPAC name of 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole (CID 54036155) is 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole.
What is the SMILES notation for 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole?
The canonical SMILES for 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole is C=CCC1C=CC2=C(C1)OCO2.
What is the InChIKey of 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole?
The InChIKey is LJBXBDJEEYJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-5,8H,1,3,6-7H2.
What are the key properties of 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole?
5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole has a molecular weight of 164.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-4,5-dihydro-1,3-benzodioxole is sourced from PubChem (CID 54036155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).