(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enoic acid
PubChem CID: 96011116
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| 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 | C1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | OC=O)/C=C/[C@@H]CCC=CC6))C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | KENWRRUSJKMXOL-PCYYEKQGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | limonenecarboxylic acid |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC(=O)O, CC=C(C)C |
| Compound Name | (E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enoic acid |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,7,10H,4-6H2,1-2H3,(H,12,13)/b9-7+/t10-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)/C(=C/C(=O)O)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536