5-(3,4-Methylenedioxyphenyl)pentanoic acid
PubChem CID: 5321853
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 41917-45-7, 5-(1,3-benzodioxol-5-yl)pentanoic acid, 1,3-Benzodioxole-5-pentanoic acid, 5-(3,4-Methylenedioxyphenyl)pentanoic acid, 5-(1,3-dioxaindan-5-yl)pentanoic acid, Piperhydronic acid, Tetrahydropiperinic acid, CQ6GR7TE6Z, DTXSID90415785, CHEBI:174137, RBA91745, 1,3-Benzodioxole-5-pentanoic acid, 9CI, 5-(Benzo[d][1,3]dioxol-5-yl)pentanoic acid, EN300-7462313, 5-(2H-1,3-BENZODIOXOL-5-YL)PENTANOIC ACID, Z3241383247 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Isolated from fruits of Piper longum (long pepper). 5-(3,4-Methylenedioxyphenyl)pentanoic acid is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1,3-benzodioxol-5-yl)pentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSLFLWQBWGEPBW-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.962 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.117 |
| Synonyms | 1,3-Benzodioxole-5-pentanoic acid, 9CI, Piperhydronic acid, Tetrahydropiperinic acid |
| Compound Name | 5-(3,4-Methylenedioxyphenyl)pentanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6728383999999994 |
| Inchi | InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14) |
| Smiles | C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients