Isocostic acid
PubChem CID: 10922464
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| Compound Synonyms | Isocostic acid, 69978-82-1, 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic Acid, Isocosticacid, 2-((2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid, CHEMBL371833, 2-((2R,4aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl)acrylic acid, HY-N3494, AKOS032962151, FS-8972, DA-64531, CS-0024375, Eudesma-4,11(13)-dien-12-oic acid, -Costic acid, 2-naphthaleneacetic acid, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-alpha-methylene-, (2R,4aR)-, 2-Naphthaleneacetic acid,1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-a-methylene-, (2R,4aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OC=O)C=C)[C@@H]CC[C@@]C=CC)CCC6))))C6))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | SGZOYHLQNUSAIL-IUODEOHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isocostic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, CC(C)=C(C)C |
| Compound Name | Isocostic acid |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145