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Piperonal

PubChem CID: 8438

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Compound Synonyms PIPERONAL, 120-57-0, Heliotropine, Piperonyl aldehyde, Heliotropin, 1,3-Benzodioxole-5-carbaldehyde, Piperonaldehyde, Piperonylaldehyde, 3,4-Methylenedioxybenzaldehyde, Geliotropin, 1,3-Benzodioxole-5-carboxaldehyde, 3,4-(Methylenedioxy)benzaldehyde, 5-Formyl-1,3-benzodioxole, Protocatechuic aldehyde methylene ether, 3,4-Bis(methylenedioxy)benzaldehyde, 3,4-Dihydroxybenzaldehyde methylene ketal, Dioxymethylene-protocatechuic aldehyde, 3,4-Dimethylenedioxybenzaldehyde, Heliotropin (natural), 3,4-Methylene-dihydroxybenzaldehyde, FEMA No. 2911, Benzo[D][1,3]Dioxole-5-Carbaldehyde, Dioxymethylene protocatechuic aldehyde, NSC 26826, Benzaldehyde, 3,4-(methylenedioxy)-, CCRIS 5928, HSDB 581, EINECS 204-409-7, UNII-KE109YAK00, CHEBI:8240, KE109YAK00, DTXSID7025924, AI3-01198, NSC-26826, 2H-1,3-Benzodioxole-5-Carbaldehyde, DTXCID505924, 3,4-methylenedioxy-benzaldehyde, EC 204-409-7, 3,4-METHYLEN-DIOXY-BENZALDEHYDE, 1,3-BENZODIOXOLE-6-CARBOXALDEHYDE, DIOXYMETHYLENEPROTOCATECHUIC ALDEHYDE, benzo[1,3]dioxole-5-carbaldehyde, PIPERONAL (MART.), PIPERONAL [MART.], Piperonal DRUG PRECURSOR, 2H-BENZO(3,4-D)-1,3-DIOXOLAN-5-YLFORMALDEHYDE, 5-Formylbenzodioxole, heliotrin, Piperonale, Piperanal, Blue P, Piperonal, 8CI, Piperonal, 99%, PIPERONAL [FCC], Heliotropine (piperonal), PIPERONAL [MI], PIPERONAL [FHFI], PIPERONAL [HSDB], 4-methylenedioxybenzaldehyde, PIPERONAL [WHO-DD], SCHEMBL29318, Piperonal, analytical standard, 3,4-Methylendioxy-benzaldehyde, Piperonal crystals (Synthetic), CHEMBL271663, 3,4 -methylenedioxybenzaldehyde, 3,4-methylene-dioxybenzaldehyde, 3,4-methylenedioxy benzaldehyde, 1,3-benzodioxol-5-carbaldehyde, Piperonal, natural, 98%, FG, FEMA 2911, Benzaldehyde,4-(methylenedioxy)-, benzo[1,3]dioxol-5-carbaldehyde, 3,4-methylenedihydroxybenzaldehyde, 3,4-(methylenedioxy)-benzaldehyde, BDBM153298, benzo-1,3-dioxole-5-carbaldehyde, Piperonal, >=99%, FCC, FG, WLN: T56 BO DO CHJ GVH, 3, 4-(Methylenedioxy)benzaldehyde, NSC26826, 1,3-Benzodioxole-5-carbaldehyde #, benzo[1,3]dioxole-5-carboxaldehyde, Tox21_200120, 5-FORMYL-1,3-BENZODIOXOLANE, BBL007668, MFCD00005828, STK188426, 3, 4-Bis(methylenedioxy)benzaldehyde, AKOS002662846, FP44782, NCGC00091137-01, NCGC00091137-02, NCGC00257674-01, 1,3-Benzodioxole-5-carboxaldehyde, 9CI, AC-11587, benzo[d]-1,3-dioxolane-5-carboxaldehyde, CAS-120-57-0, 3,4-Methylenedioxybenzaldehyde (Piperonal), DB-021956, Heliotropin, 3,4-(Methylenedioxy)benzaldehyde, NS00001813, P0456, PIPERONAL (CONSTITUENT OF BLACK PEPPER), Q418985, PIPERONAL (CONSTITUENT OF BLACK PEPPER) [DSC], InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H, 204-409-7, 5XC
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles O=Ccccccc6)OCO5
Heavy Atom Count 11.0
Classyfire Class Benzodioxoles
Description Flavouring agent used in cherry and vanilla flavours. 3,4-Methylenedioxybenzaldehyde is found in pepper (spice), highbush blueberry, and vanilla.
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 157.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q99714, Q9NUW8, P00352, Q75NA5, O01945, P31648, P10275
Iupac Name 1,3-benzodioxole-5-carbaldehyde
Prediction Hob 1.0
Class Benzodioxoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT149, NPT50, NPT94
Xlogp 1.1
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C8H6O3
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 0.0
Inchi Key SATCULPHIDQDRE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -2.277
Rotatable Bond Count 1.0
State Solid
Logd 1.379
Synonyms 1,3-Benzodioxole-5-carbaldehyde, 1,3-Benzodioxole-5-carboxaldehyde, 1,3-Benzodioxole-5-carboxaldehyde, 9CI, 3, 4-(Methylenedioxy)benzaldehyde, 3, 4-Bis(methylenedioxy)benzaldehyde, 3,4-(Methylenedioxy)-benzaldehyde, 3,4-(Methylenedioxy)benzaldehyde, 3,4-Bis(methylenedioxy)benzaldehyde, 3,4-Dihydroxybenzaldehyde methylene ketal, 3,4-Dimethylenedioxybenzaldehyde, 3,4-METHYLEN-DIOXY-BENZALDEHYDE, 3,4-Methylene-dihydroxybenzaldehyde, 5-Formyl-1,3-benzodioxole, Benzaldehyde, 3,4-(methylenedioxy)-, Blue p, Dioxymethylene protocatechuic aldehyde, Dioxymethylene-protocatechuic aldehyde, FEMA 2911, Geliotropin, Heliotropin, Heliotropine, Heliotropine (piperonal), Piperanal, Piperonal, Piperonal, 8CI, Piperonaldehyde, Piperonyl aldehyde, Piperonylaldehyde, Protocatechuic aldehyde methylene ether, 1,3-Benzodioxole-5-carboxaldehyde, 9ci, 3,4-METHYLEN-dioxy-benzaldehyde, Blue P, Piperonal, 8ci, 3,4-Methylenedioxybenzaldehyde, Heliotrin, heliotropine, piperonal, piperonal (heliotropin)
Substituent Name Benzodioxole, Benzoyl, Aryl-aldehyde, Benzenoid, Oxacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic heteropolycyclic compound
Esol Class Very soluble
Functional Groups c1cOCO1, cC=O
Compound Name Piperonal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.032
Formal Charge 0.0
Monoisotopic Mass 150.032
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 150.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.7699609636363633
Inchi InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Smiles C1OC2=C(O1)C=C(C=C2)C=O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzodioxoles