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Linalyl anthranilate

PubChem CID: 23535

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Compound Synonyms LINALYL ANTHRANILATE, 7149-26-0, Anthranilic acid, linalyl ester, Linalyl O-aminobenzoate, Linalyl 2-aminobenzoate, 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate, FEMA No. 2637, 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate, 3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate, NSC 72026, 1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate, 1,5-Dimethyl-1-vinyl-4-hexenyl anthranilate, CCRIS 4835, Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, 3,7-Dimethyl-1,6-octadien-3-yl, anthranilate, 3,7-Dimethyl-1,6-octadien-3-yl o-aminobenzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, o-aminobenzoate, EINECS 230-472-5, FPW8XDE040, 4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, o-aminobenzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-(2-aminobenzoate), 3,7-Dimethyl-1,6-octadien-3-ol 2-aminobenzoate, DTXSID2025503, NSC-72026, DTXCID705503, CHEBI:88541, LINALYL ANTHRANILATE [FHFI], 1,5-dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate, 3,7-DIMETHYL-1,6-OCTADIEN-3-YL ANTHRANILATE, 1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, ANTHRANILATE, UNII-FPW8XDE040, SCHEMBL447073, CHEMBL3185660, FEMA 2637, LINALYL ORTHO-AMINOBENZOATE, 3,6-octadien-3-yl, anthranilate, NSC72026, Tox21_200570, 1, 3,7-dimethyl-, 2-aminobenzoate, AKOS040752580, Linalyl anthranilate, analytical standard, NCGC00248710-01, NCGC00258124-01, CAS-7149-26-0, DB-055536, NS00012790, 3, 7-Dimethyl-1,6-octadien-3-yl, anthranilate, 1,5-Dimethyl-1-vinyl-4-hexenyl 2-aminobenzoate #, 1,5-DIMETHYL-1-VINYL-4-HEXENYLANTHRANILATE, Anthranilic acid,5-dimethyl-1-vinyl-4-hexenyl ester, Q27160432, 1, 6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate, 3,7-DIMETHYL-1,6-OCTADIEN-3-YL ORTHO-AMINOBENZOATE, 3,7-DIMETHYL-1,6-OCTADIENE-3-OL-2-AMINOBENZOATE, Anthranilic acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester, 1,5-DIMETHYL-1-VINYL-4-HEXEN-1-YL ORTHO-AMINOBENZOATE, Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8CI), 230-472-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Acyclic monoterpenoids
Deep Smiles C=CCOC=O)cccccc6N)))))))))CCC=CC)C)))))C
Heavy Atom Count 20.0
Classyfire Class Prenol lipids
Description It is used in food flavouring.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 371.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule False
Molecular Formula C17H23NO2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key WHIJSULEEDNKPD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3529411764705882
Logs -4.561
Rotatable Bond Count 7.0
State Liquid
Logd 3.728
Synonyms 1, 6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate, 1,5-Dimethyl-1-vinyl-4-hexen-1-yl o-aminobenzoate, 1,5-Dimethyl-1-vinyl-4-hexenyl anthranilate, 1,5-dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-(2-aminobenzoate), 1,6-Octadien-3-ol, 3,7-dimethyl-, o-aminobenzoate, 3, 7-Dimethyl-1,6-octadien-3-yl, anthranilate, 3,7-Dimethyl-1,6-octadien-3-ol 2-aminobenzoate, 3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate, 3,7-Dimethyl-1,6-octadien-3-yl o-aminobenzoate, 3,7-Dimethyl-1,6-octadien-3-yl, anthranilate, 4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, o-aminobenzoate, Anthranilic acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester, Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, Anthranilic acid, linalyl ester, FEMA 2637, Linalyl 2-aminobenzoate, Linalyl anthranilate, Linalyl o-aminobenzoate, Linalyl anthranilic acid, 1,5-Dimethyl-1-vinyl-4-hexen-1-yl O-aminobenzoate, 1,5-Dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, O-aminobenzoate, 3,7-Dimethyl-1,6-octadien-3-yl O-aminobenzoate, 4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, O-aminobenzoate, Linalyl O-aminobenzoate, 3,7-Dimethylocta-1,6-dien-3-yl 2-aminobenzoic acid, linalyl anthranilate
Esol Class Moderately soluble
Functional Groups C=CC, CC=C(C)C, cC(=O)OC, cN
Compound Name Linalyl anthranilate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 273.173
Formal Charge 0.0
Monoisotopic Mass 273.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 273.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.337831200000001
Inchi InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3
Smiles CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aromatic monoterpenoids
Np Classifier Superclass Monoterpenoids

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