Penicillic acid
PubChem CID: 1268111
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| Compound Synonyms | penicillic acid, 90-65-3, 2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-, (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid, Pencillic acid, Kyselina penicilova, MFCD00004365, 3-Methoxy-5-methyl-4-oxohexa-2,5-dienoic acid, Penicillinsaure, g-Keto-b-methoxy-d-methylene-Da-hexenoic Acid, SCHEMBL148669, SCHEMBL8050382, VOUGEZYPVGAPBB-XQRVVYSFSA-N, HY-N6777, Penicillic acid, >=98% (HPLC), NSC-402844, DA-53565, CS-0034504, G12043, Q2546851, (2Z)-3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid #, .gamma.-Keto-.beta.-methoxy-.delta.-methylene-.delta.(sup .alpha.)-hexenoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CO/C=CC=O)O)))/C=O)C=C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Medium-chain keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O4 |
| Inchi Key | VOUGEZYPVGAPBB-XQRVVYSFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | penicillic acid |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)/C(=C/C(=O)O)OC |
| Compound Name | Penicillic acid |
| Exact Mass | 170.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 170.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4- |
| Smiles | CC(=C)C(=O)/C(=C/C(=O)O)/OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3237243