Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
PubChem CID: 91699469
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| Compound Synonyms | Sabinol isovalerate, PHHDSFRGHUTRPK-UHFFFAOYSA-N, 4(10)-Thujen-3-ol, isovalerate, Isovaleric acid, 4(10)-thujen-3-yl ester, Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CCCC=O)OCCCCC5=C))C3))CC)C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC12 |
| Inchi Key | PHHDSFRGHUTRPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isovalerate-sabinol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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/C15H24O2/c1-9(2)6-14(16)17-13-8-15(10(3)4)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3 |
| Smiles | CC(C)CC(=O)OC1CC2(CC2C1=C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788172361792