Vanillylidene acetone
PubChem CID: 5354238
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| Compound Synonyms | Dehydrozingerone, 1080-12-2, 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one, Feruloylmethane, Vanillylidenacetone, 22214-42-2, Vanillalacetone, 4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one, Dehydrogingerone, Vanylidenacetone, (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one, Vanillidene acetone, Dehydro(O)-paradol, MHSK, 3-Methoxy-4-hydroxybenzalacetone, (O)-Paradol, dehydro-, (O)-Dehydroparadol, Vanillylidene acetone, 3-BUTEN-2-ONE, 4-(4-HYDROXY-3-METHOXYPHENYL)-, 4-Hydroxy-3-methoxystyryl methyl ketone, FEMA No. 3738, 4-Hydroxy-3-methoxybenzylideneacetone, Dehydro(0)-paradol, NSC 4019, NSC 5316, NSC 26613, NSC 44708, (0)-Paradol, dehydro-, Methyl-3-methoxy-4-hydroxy styryl ketone, (E)-4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one, NSC-4019, NSC-5316, EINECS 214-096-9, Vanillylideneacetone, NSC 45411, NSC-44708, NSC-45411, BRN 2049660, Methyl-3-methoxy-4-hydroxystyryl ketone, 8CJX5I27B7, (3E)-4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one, AI3-01934, (E)-2-Methoxy-4-(3-oxo-1-butenyl)phenol, MFCD00012210, NSC-26613, dehydrozingerol, TRANS-DEHYDROZINGERONE, 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-, (E)-, CHEMBL106509, CHEBI:81361, 2-08-00-00326 (Beilstein Handbook Reference), VANILLYLIDENE ACETONE [FHFI], [0]-Paradol, dehydro-, 4-hydroxy-3-methoxybenzalacetone, (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one, [0]-Dehydroparadol, 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-, (3E)-, MMHSK, DTXSID2061480, UNII-8CJX5I27B7, GJK, SCHEMBL498223, (E)-4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one, DTXCID2033104, Vanillylidenacetone, >=98.5%, NSC4019, NSC5316, NSC26613, NSC44708, NSC45411, XAA21442, AC8555, BDBM50195679, AKOS004909556, DS-4905, FV07091, Vanillylidenacetone, analytical standard, CS-0146520, CS-0356785, H0996, C17840, 3-Buten-2-one,4-(4-hydroxy-3-methoxyphenyl)-, 4-(4-Hydroxy-3-methoxyphenyl)-3-butene-2-one, EN300-1858829, 4-(4-Hydroxy-3-methoxy-phenyl)-but-3-en-2-one, 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one #, AE-562/43459152, (E)-4-(4-hydroxy-3-methoxyphenyl) but-3-en-2-one, Q27155299, (E)-4-(4-Hydroxy-3-methoxy-phenyl)-but-3-en-2-one, 214-096-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)C))))ccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AFWKBSMFXWNGRE-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dihydrogingerol |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, cO, cOC |
| Compound Name | Vanillylidene acetone |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| 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/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+ |
| Smiles | CC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
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