Nepetalic acid
PubChem CID: 5486616
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| Compound Synonyms | Nepetalic acid, 524-06-1, (1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid, NEPETALICACID, 2-(1-Formylethyl)-5-methylcyclopentanecarboxylic acid, Cyclopentanecarboxylic acid, 2-(1-formylethyl)-5-methyl-, DTXSID40200406, RGTMAXSVLBZNEL-RBXMUDONSA-N, Cyclopentanecarboxylic acid, 2-methyl-5-(1-methyl-2-oxoethyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | O=C[C@@H][C@H]CC[C@@H][C@H]5C=O)O)))C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O3 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGTMAXSVLBZNEL-RBXMUDONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.18 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.976 |
| Synonyms | nepetalic acid, nepetalic acid [l], nepetolactone [2], nepetolactone [3] |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=O |
| Compound Name | Nepetalic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.836357 |
| Inchi | InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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