Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester
PubChem CID: 540132
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| Compound Synonyms | MTMDZEWVBCJJHT-UHFFFAOYSA-N, STL560841, AKOS030488803, (3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)methyl acetate #, (3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl acetate, Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | CC=O)OCCCC=CCC6C)))CCCC6C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2=C(C1)CCCC2 |
| Inchi Key | MTMDZEWVBCJJHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)methyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, COC(C)=O |
| Compound Name | Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| 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/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3 |
| Smiles | CC1CC2=C(CC1COC(=O)C)C(CCC2)(C)C |
| 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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211