2-[(1R,3S,4Z)-3-acetyl-4-(carboxymethylidene)-3-methylcyclohexyl]prop-2-enoic acid
PubChem CID: 163096474
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,3S,4Z)-3-acetyl-4-(carboxymethylidene)-3-methylcyclohexyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCFUBIUESOFTEI-PHLAARDNSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.628 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.15 |
| Compound Name | 2-[(1R,3S,4Z)-3-acetyl-4-(carboxymethylidene)-3-methylcyclohexyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8759165999999998 |
| Inchi | InChI=1S/C14H18O5/c1-8(13(18)19)10-4-5-11(6-12(16)17)14(3,7-10)9(2)15/h6,10H,1,4-5,7H2,2-3H3,(H,16,17)(H,18,19)/b11-6-/t10-,14-/m1/s1 |
| Smiles | CC(=O)[C@]\1(C[C@@H](CC/C1=C/C(=O)O)C(=C)C(=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients