8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
PubChem CID: 562404
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| Compound Synonyms | 1451-36-1, 8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid, Khusilic acid, Khusiloic acid, 2-Naphthoic acid, 3,4,4a,5,6,7,8,8a-octahydro-5-methylene-8-vinyl-, DTXSID00340195, OBKSUSLJGNFZDQ-UHFFFAOYSA-N, 2-Naphthalenecarboxylic acid, 8-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-5-methylene-, 5-Methylene-8-vinyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid # |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Bicyclogermacrane sesquiterpenoids |
| Deep Smiles | C=CCCCC=C)CC6C=CCC6))C=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CCCC12 |
| Inchi Key | OBKSUSLJGNFZDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | khusilic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC=C(C)C(=O)O |
| Compound Name | 8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O2/c1-3-10-5-4-9(2)12-7-6-11(14(15)16)8-13(10)12/h3,8,10,12-13H,1-2,4-7H2,(H,15,16) |
| Smiles | C=CC1CCC(=C)C2C1C=C(CC2)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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965