Ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoate
Basic information
- CAS
16900-54-2- Standard SMILES
CCOC(=O)C#Cc1ccc2c(c1)OCO2- InChIKey
HOQDNAXKTUGERX-UHFFFAOYSA-N- Molecular formula
- C12H10O4
- Average molar mass
- 218.2 g/mol
- Monoisotopic mass
- 218.0579088
Names & identifiers
- Preferred name
- Ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoate
- IUPAC
- ethyl 3-(1,3-benzodioxol-5-yl)prop-2-ynoate
Names & synonyms
16900-54-2DTXSID00460903Ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-ynoateRefChem:343147DTXCID904117222-Propynoic acid, 3-(1,3-benzodioxol-5-yl)-, ethyl esterSCHEMBL861568HOQDNAXKTUGERX-UHFFFAOYSA-NBenzo[1,3]dioxol-5-yl-propynoic acid ethyl ester
Database identifiers
- CAS
16900-54-2- PubChem CID
- 11275992
- DTXSID
DTXSID00460903- Nikkaji
- J1.592.982K
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
Related reactions
5 records
Compound notes
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