(Z)-2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
PubChem CID: 5315158
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUWXZGMEFZQYEK-WQLSENKSSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (Z)-2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4528692 |
| Inchi | InChI=1S/C16H24O2/c1-9-5-6-13(8-12(4)16(17)18)15-11(3)7-10(2)14(9)15/h8-10,13-14H,5-7H2,1-4H3,(H,17,18)/b12-8- |
| Smiles | CC1CCC(C2=C(CC(C12)C)C)/C=C(/C)\C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients