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Chavicol

PubChem CID: 68148

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Compound Synonyms 4-Allylphenol, Chavicol, 501-92-8, p-Allylphenol, p-Hydroxyallylbenzene, 4-prop-2-enylphenol, Phenol, 4-(2-propenyl)-, Phenol, p-allyl-, 4-(prop-2-en-1-yl)phenol, p-Chavicol, 4-(2-Propenyl)phenol, gamma-(p-Hydroxyphenyl)-alpha-propylene, 4-(Prop-2-enyl)-phenol, CCRIS 3208, 4-Allyl-Phenol, EINECS 207-929-2, NSC 290195, CHEBI:50158, Q5ER4K6969, CHAVICOL [MI], MFCD01940501, NSC-290195, 4-ALLYLPHENOL [FHFI], .gamma.-(p-Hydroxyphenyl)-.alpha.-propylene, FEMA NO. 4075, DTXSID60198210, 3-(4-Hydroxyphenyl)-1-propene, UNII-Q5ER4K6969, alpha -propylene, p-Allyl-Phenol, phenol, 4-allyl-, p-Hydroxyallylpropene, 4-(2-propenyl)-phenol, Phenol, p-allyl-(8CI), Phenol, p-allyl- (8CI), SCHEMBL30870, CHEMBL108862, 3-(p-Hydroxyphenyl)-1-propene, RGIBXDHONMXTLI-UHFFFAOYSA-, DTXCID90120701, AAA50192, Phenol, 4-(2-propenyl)-(9CI), AC1877, NSC290195, Phenol, 4-(2-propenyl)- (9CI), AKOS006278514, CS-12298, SY045829, DB-106539, C3743, CS-0217169, NS00021177, C16930, EN300-698378, laquo gammaRaquo -(p-hydroxyphenyl)-alpha -propylene, Q2504388, InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2, 207-929-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C=CCcccccc6))O
Heavy Atom Count 10.0
Classyfire Class Phenols
Description Found in many essential oils, e.g. anise and Gardenia. It is used in perfumery and flavours.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass 1-hydroxy-2-unsubstituted benzenoids
Isotope Atom Count 0.0
Molecular Complexity 101.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-prop-2-enylphenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.9
Superclass Benzenoids
Subclass Phenylpropenes
Gsk 4 400 Rule True
Molecular Formula C9H10O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key RGIBXDHONMXTLI-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1111111111111111
Logs -1.855
Rotatable Bond Count 2.0
State Liquid
Logd 2.361
Synonyms &alpha, -propylene, &laquo, gamma&raquo, -(p-hydroxyphenyl)-&alpha, -propylene, 3-(p-Hydroxyphenyl)-1-propene, 4-(2-Propenyl)-phenol, 4-(2-Propenyl)phenol, 4-(Prop-2-enyl)-phenol, 4-Allylphenol, alpha -Propylene, Chavicol, g-(P-Hydroxyphenyl)-a-propylene, Gamma-(p-hydroxyphenyl)-alpha-propylene, Laquo gammaraquo -(P-hydroxyphenyl)-alpha -propylene, P-Allyl-phenol, p-Allylphenol, P-chavicol, p-Hydroxyallylbenzene, p-Hydroxyallylpropene, Phenol, 4-(2-propenyl)-, Phenol, 4-(2-propenyl)- (9CI), Phenol, p-allyl-, Phenol, p-allyl- (8CI), γ-(P-hydroxyphenyl)-α-propylene, gamma-(p-Hydroxyphenyl)-alpha-propylene, p-Chavicol, g-(p-Hydroxyphenyl)-a-propylene, Γ-(p-hydroxyphenyl)-α-propylene, 3-(P-Hydroxyphenyl)-1-propene, laquo gammaraquo -(P-Hydroxyphenyl)-alpha -propylene, P-Hydroxyallylpropene, Phenol, 4-(2-propenyl)- (9ci), Phenol, P-allyl- (8ci), 4-allyl-phenol, 4-allylphenol, allyl phenol (chavicol), chavicol, chavicol-(4-allyl phenol)
Substituent Name Phenylpropene, Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups C=CC, cO
Compound Name Chavicol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 134.073
Formal Charge 0.0
Monoisotopic Mass 134.073
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 134.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.7794035999999998
Inchi InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
Smiles C=CCC1=CC=C(C=C1)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 1-hydroxy-2-unsubstituted benzenoids
Np Classifier Superclass Phenylpropanoids (C6-C3)