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2-Butenoic acid, 2-methyl-, hexyl ester, (2E)-

PubChem CID: 637523

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Compound Synonyms Hexyl tiglate, 16930-96-4, hexyl (E)-2-methylbut-2-enoate, n-Hexyl tiglate, n-Hexyl tiglinate, 2-Butenoic acid, 2-methyl-, hexyl ester, (2E)-, EINECS 240-997-1, n-Hexyl trans-2-methyl-2-butenoate, ENT 33335, BRN 2960652, AI3-33335, 2-Butenoic acid, 2-methyl-, hexyl ester, (E)-, CROTONIC ACID, 2-METHYL-, HEXYL ESTER, (E)-, hexyl (2E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, hexyl ester, (2Z)-, EINECS 265-857-7, Hexyl 2-methylisocrotonate, hexyl 2-methyl-2-butenoate, SCHEMBL36099, DTXSID5051783, (E)-hexyl 2-methylbut-2-enoate, DB-254929, NS00012601, 2-Butenoic acid,2-methyl-,hexyl ester,(2E)-, 2-BUTENOIC ACID,2-METHYL (TRANS),HEXYL ESTER, Q63409164, InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCCCCOC=O)/C=C/C))/C
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 171.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexyl (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C11H20O2
Prediction Swissadme 1.0
Inchi Key JTCIUOKKVACNCK-BJMVGYQFSA-N
Silicos It Class Soluble
Fcsp3 0.7272727272727273
Logs -3.393
Rotatable Bond Count 7.0
Logd 3.223
Synonyms hexyl tiglate
Esol Class Soluble
Functional Groups C/C=C(C)C(=O)OC
Compound Name 2-Butenoic acid, 2-methyl-, hexyl ester, (2E)-
Prediction Hob Swissadme 1.0
Exact Mass 184.146
Formal Charge 0.0
Monoisotopic Mass 184.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 184.27
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 -2.8200298
Inchi InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
Smiles CCCCCCOC(=O)/C(=C/C)/C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty esters

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