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Cinnamyl acetate

PubChem CID: 5282110

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Compound Synonyms Cinnamyl acetate, 103-54-8, (E)-Cinnamyl acetate, 3-Phenylallyl acetate, 21040-45-9, 2-Propen-1-ol, 3-phenyl-, acetate, 3-Phenyl-2-propenyl acetate, trans-Cinnamyl acetate, Acetic acid cinnamyl ester, Acetic acid, cinnamyl ester, CINNAMYL ALCOHOL, ACETATE, 3-Phenyl-2-propen-1-yl acetate, gamma-Phenylallyl acetate, 1-Acetoxy-3-phenyl-2-propene, CINNAMYLCETATE, 3-Phenyl-2-propen-1-ol acetate, FEMA No. 2293, (2E)-3-Phenyl-2-propenyl acetate, NSC 46109, [(E)-3-phenylprop-2-enyl] acetate, Cinnamyl acetat, 3-phenylprop-2-en-1-yl acetate, UNII-LFJ36XSV8K, LFJ36XSV8K, .gamma.-Phenylallyl acetate, EINECS 203-121-9, BRN 2046000, 2-Propen-1-ol, 3-phenyl-, 1-acetate, PhCH=CHCH2OAc, AI3-01265, Cinnamyl acetate [MI], Cinnamyl acetate [FCC], Cinnamyl acetate [FHFI], NSC-46109, 2-Propen-1-ol, 3-phenyl-, 1-acetate, (2E)-, (2E)-3-phenyl-2-propen-1-yl acetate, 1-phenyl-3-acetoxyprop-1-ene, CHEBI:31402, 2-Propen-1-ol, 3-phenyl-, acetate, (2E)-, Cinnamyl acetate trans-form [MI], (2E)-3-phenylprop-2-en-1-yl acetate, 2-Propen-1-ol, 3-phenyl-, acetate, (E)-, MFCD00008722, (E)-3-Phenylallyl Acetate, DTXSID2044765, (E)-Cinnamylacetate, Cinnamyl acetate, 99%, Cinnamyl acetate [INCI], Cinnamyl acetate trans-form, Cinnamyl acetate (Standard), SCHEMBL29599, WLN: 1VO2U1R, DTXCID0024765, HY-N7125R, CHEBI:156069, Cinnamyl alcohol, acetate, (E)-, DTXSID501020828, HY-N7125, NSC46109, Tox21_301043, AC7842, Cinnamyl acetate, analytical standard, HY-N12509, s5583, AKOS015891351, Cinnamyl acetate, natural, 95%, FG, CCG-266405, Cinnamyl acetate, >=98%, FCC, FG, CS-W017407, FS-4250, NCGC00254945-01, AC-34936, CAS-103-54-8, DA-72227, LS-13944, A0901, CS-0927356, NS00012093, acetic acid trans-3-phenyl-prop-2-en-1-yl ester, Q10878628, Z19628284, 203-121-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles CC=O)OC/C=C/cccccc6
Heavy Atom Count 13.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Styrenes
Isotope Atom Count 0.0
Molecular Complexity 179.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(E)-3-phenylprop-2-enyl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C11H12O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key WJSDHUCWMSHDCR-VMPITWQZSA-N
Silicos It Class Soluble
Fcsp3 0.1818181818181818
Logs -2.203
Rotatable Bond Count 4.0
Logd 2.121
Synonyms (e)-cinnamyl acetate, (e)-cinnamyl-acetate, cinnamyl acetate, cinnamyl acetate, cynnamyl acetate
Esol Class Soluble
Functional Groups COC(C)=O, c/C=C/C
Compound Name Cinnamyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 176.084
Formal Charge 0.0
Monoisotopic Mass 176.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 176.21
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
Esol -2.427571461538461
Inchi InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+
Smiles CC(=O)OC/C=C/C1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Phenylpropanoids (C6-C3)

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