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Methyl geranate

PubChem CID: 5365910

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Compound Synonyms Methyl geranate, 1189-09-9, methyl (2E)-3,7-dimethylocta-2,6-dienoate, E-Methylgeranate, methyl geraniate, Geranic acid methyl ester, Methyl (E)-geranate, 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (E)-, 2349-14-6, UNII-26YR95MGP2, 26YR95MGP2, Methyl trans-geranate, Methyl (E)-3,7-dimethylocta-2,6-dienoate, EINECS 214-712-6, 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (2E)-, 3,7-Dimethyl-2,6-octadienoic acid methyl ester, Methyl 3,7-dimethyl-2,6-octadienoate, 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, DTXCID2027129, DTXSID4047129, DTXSID40274147, GERANIC ACID METHYL ESTER, TRANS-, 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, METHYL ESTER, TRANS-, Methyl-trans-geranate, methyl-(E)-geranate, Methyl geranate, AldrichCPR, trans-Geranic acid methyl ester, DTXCID80196551, CHEBI:166666, Tox21_302707, MFCD00036571, NCGC00256733-01, AS-85333, CS-0453000, NS00080264, Q27254138, (2E)-3,7-dimethyl-octa-2,6-dienoic acid methyl ester, 214-712-6
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 Acyclic monoterpenoids
Deep Smiles COC=O)/C=C/CCC=CC)C)))))C
Heavy Atom Count 13.0
Classyfire Class Prenol lipids
Description Methyl geranate, also known as methyl geranic acid or methyl (2e)-3,7-dimethylocta-2,6-dienoate, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Methyl geranate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl geranate can be found in caraway, which makes methyl geranate a potential biomarker for the consumption of this food product. Methyl geranate exists in all eukaryotes, ranging from yeast to humans.
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 220.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl (2E)-3,7-dimethylocta-2,6-dienoate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.4
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C11H18O2
Prediction Swissadme 1.0
Inchi Key ACOBBFVLNKYODD-CSKARUKUSA-N
Silicos It Class Soluble
Fcsp3 0.5454545454545454
Logs -2.798
Rotatable Bond Count 5.0
Logd 2.44
Synonyms Methyl (2E)-3,7-dimethyl-2,6-octadienoate, Methyl geranate, Methyl geraniate, Methyl geranic acid, Methyl (2E)-3,7-dimethylocta-2,6-dienoic acid, Methylgeraniic acid, (e)-methyl geranate, methyl geranate, methyl geraneate, methyl geraniate, methyl geranoate, methylgeranate
Esol Class Soluble
Functional Groups CC=C(C)C, COC(=O)/C=C(/C)C
Compound Name Methyl geranate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 182.131
Formal Charge 0.0
Monoisotopic Mass 182.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 182.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.7946305999999996
Inchi InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
Smiles CC(=CCC/C(=C/C(=O)OC)/C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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