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Limonene-1,2-diol

PubChem CID: 94217

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Compound Synonyms p-Menth-8-ene-1,2-diol, 57457-97-3, 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, Limonene-1,2-diol, 1946-00-5, 1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol, 1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol, p-Menth-8(9)-ene-1,2-diol, EINECS 217-745-4, Menth-8-ene-1,2-diol, 1-methyl-4-(1-methylethenyl)-1,2-cyclohexanediol, CHEBI:17219, DTXSID90862795, 1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol, (1S,2S,4R)-(+)-Limonene-1,2-diol, a limonene-1,2-diol, 8-p-Menthen-1,2-diol, 8-p-Menthadien-1,2-diol, para-menth-8-en-1,2-diol, SCHEMBL131198, DTXCID80811515, HCA45797, AKOS022184789, DB-069705, NS00045313, 4-Isopropenyl-1-methyl-1,2-cyclohexanediol #, C18020, Q27102270, B0005-144417
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Menthane monoterpenoids, Monocyclic monoterpenoids
Deep Smiles CC=C)CCCCCC6)O))C)O
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Description P-mentha-8(9)-en-1,2-diol, also known as 1-methyl-4-(1-methylethenyl)-1,2-cyclohexanediol, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. P-mentha-8(9)-en-1,2-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). P-mentha-8(9)-en-1,2-diol can be found in wild celery, which makes P-mentha-8(9)-en-1,2-diol a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 188.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.5
Gsk 4 400 Rule True
Molecular Formula C10H18O2
Scaffold Graph Node Bond Level C1CCCCC1
Prediction Swissadme 1.0
Inchi Key WKZWTZTZWGWEGE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -1.358
Rotatable Bond Count 1.0
Logd 1.036
Synonyms p-menth-8-ene-1,2-diol
Esol Class Very soluble
Functional Groups C=C(C)C, CO
Compound Name Limonene-1,2-diol
Prediction Hob Swissadme 1.0
Exact Mass 170.131
Formal Charge 0.0
Monoisotopic Mass 170.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 170.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.7997623999999999
Inchi InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
Smiles CC(=C)C1CCC(C(C1)O)(C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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