3,4-Methylenedioxycinnamic acid
PubChem CID: 643181
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| Compound Synonyms | 2373-80-0, 3,4-Methylenedioxycinnamic acid, 3,4-(METHYLENEDIOXY)CINNAMIC ACID, 38489-76-8, (2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic acid, 3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid, (2e)-3-(1,3-benzodioxol-5-yl)acrylic acid, (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid, 3-(1,3-benzodioxol-5-yl)acrylic acid, X8H0WPJ08Y, 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, (E)-3-(benzo[d][1,3]dioxol-5-yl)acrylic acid, CHEBI:81482, (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid, Methylenedioxycinnamic acid, CHEMBL1173153, 3,4-Methylenedioxy Cinnamic Acid, NSC-5953, 3,4-(Methylenedioxy)cinnamic acid, predominantly trans, 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, (E)-, 3-(1,3-benzodioxol-5-yl)-2-propenoic acid, 3,4-METHYLENEDIOXYCINNAMIC ACID, (E)-, 3,4-METHYLENEDIOXYCINNAMIC ACID [WHO-DD], (2E)-3-(1,3-dioxaindan-5-yl)prop-2-enoic acid, MFCD00005837, Acetic acid, piperonylidene-, (2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid, UNII-X8H0WPJ08Y, 3-benzo[1,3]dioxol-5-yl-acrylic acid, 3,4-Methylenedioxybenzene-3-acrylic acid, 3-(3,4-Methylenedioxyphenyl)propenoic acid, piperonyl acrylic acid, Cinnamic acid, 3,4-(methylenedioxy)-, 3-Piperonylacrylic Acid, SCHEMBL79427, 3,4-methylendioxycinnamic acid, 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, (2E)-, DTXSID80901400, HMS1397A21, ALBB-011737, BBL012089, BDBM50486070, STK020097, AKOS000120493, CS-W010709, FM71196, HY-W009993, JS-3011, s11884, 2Propenoic acid, 3(1,3benzodioxol5yl), NCGC00182231-01, 3-(1,3-Benzodioxol-5-yl)propenoic acid, PD169669, TS-09982, Cinnamic acid, 3,4-(methylenebis(oxy))-, 3-(3,4-methylenedioxyphenyl) acrylic acid, 3-(1,3-dioxaindan-5-yl)prop-2-enoic acid, M0634, NS00049336, EN300-16833, 3,4-(Methylenedioxy)cinnamic acid, pred.trans, C18077, EN300-331721, (E)-3-(benzo[d][1,3]dioxol-5-yl)acrylicacid, (e)-3-(1,3-benzodioxol-5-yl)-2-propenoic acid, CS-002/03843060, (2E)a3a(2Ha1,3aBenzodioxola5ayl)propa2aenoic acid, 3,4(Methylenedioxy)cinnamic acid, predominantly trans, Q27155410, Z56789057, F2191-0041, 3,4-(METHYLENEDIOXY)CINNAMIC ACID predominantly trans, 3,4-(Methylenedioxy)cinnamic acid, predominantly trans, 99%, (E)-3-(1,3-Benzodioxol-5-yl)prop-2-enoic acid, Piperonyl acrylic acid, 349541-65-7, 887-122-5, InChI=1/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q8TDS4, P39748, P03470, P55072 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFQYZMGOKIROEC-DUXPYHPUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -3.249 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.616 |
| Synonyms | methylenedioxycinnamic acid |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)O, c1cOCO1 |
| Compound Name | 3,4-Methylenedioxycinnamic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| 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 |
| Esol | -2.8482968571428566 |
| Inchi | InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+ |
| Smiles | C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)O |
| Nring | 2.0 |
| 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
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:ISBN:9788171360536