3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
Basic information
- CAS
37995-02-1- Standard SMILES
O=C(O)C1=CC2C3C=C(C(=O)O)C(C3)C2C1- InChIKey
HOEKWXIIQMHCRS-UHFFFAOYSA-N- Molecular formula
- C12H12O4
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.07355886
Names & identifiers
- Preferred name
- 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
- IUPAC
- tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid
Names & synonyms
NSC167437SCHEMBL17403155DTXSID10304809NSC-167437DICYCLOPENTADIENEDICARBOXYLICACID IN HEPTANE3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
Database identifiers
- CAS
37995-02-1- PubChem CID
- 296887
- DTXSID
DTXSID10304809
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 446
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Compound notes
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