This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

cis-Isoeugenol

PubChem CID: 1549041

Connections displayed (default: 10).
Loading graph...

Compound Synonyms cis-Isoeugenol, Isoeugenol cis-form, (Z)-Isoeugenol, 5912-86-7, cis-4-Propenylguaiacol, Isoeugenol (II), cis-2-Methoxy-4-propenylphenol, (Z)-2-Methoxy-4-(prop-1-enyl)phenol, iso-Eugenol 1, z-isoeugenol, 2-methoxy-4-[(Z)-prop-1-enyl]phenol, Phenol, 2-methoxy-4-propenyl-, (Z)-, UNII-2A4KEV8DNH, 2A4KEV8DNH, Isoeugenol, Z-, EINECS 227-633-7, Phenol, 2-methoxy-4-(1-propenyl)-, (Z)-, BRN 1909603, CHEBI:50543, (Z)-2-methoxy-4-propenylphenol, ISOEUGENOL, CIS-, ISOEUGENOL, (Z)-, (Z)-4-PROPENYLGUAIACOL, 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol, ISOEUGENOL CIS-FORM [MI], 4-06-00-06324 (Beilstein Handbook Reference), 2-Methoxy-4-[(1Z)-1-propenyl]phenol, 4-(1-Propenyl)-2-methoxyphenol, (Z)-, (Z)-2-Methoxy-4-(prop-1-en-1-yl)phenol, (Z)-2-METHOXY-4-(1-PROPENYL)PHENOL, 2-methoxy-4-((Z)-prop-1-enyl)phenol, 2-Methoxy-4-((1Z)-1-propenyl)phenol, 2-methoxy-4-((1Z)-prop-1-en-1-yl)phenol, SCHEMBL300766, CHEMBL445206, DTXSID901025644, BDBM50410487, DB-322123, NS00076586, 227-633-7
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C/C=Ccccccc6)OC)))O
Heavy Atom Count 12.0
Classyfire Class Phenols
Description (z)-isoeugenol, also known as (Z)-2-methoxy-4-propenylphenol or cis-4-propenylguaiacol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety (z)-isoeugenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (z)-isoeugenol is a clove and spicy tasting compound found in cloves, which makes (z)-isoeugenol a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Methoxyphenols
Isotope Atom Count 0.0
Molecular Complexity 154.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P15207, n.a.
Iupac Name 2-methoxy-4-[(Z)-prop-1-enyl]phenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C10H12O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key BJIOGJUNALELMI-ARJAWSKDSA-N
Silicos It Class Soluble
Fcsp3 0.2
Logs -2.37
Rotatable Bond Count 2.0
State liquid
Logd 2.878
Synonyms (Z)-2-Methoxy-4-(prop-1-enyl)phenol, (Z)-2-methoxy-4-propenylphenol, (z)-isoeugenol, 2-Methoxy-4-[(1Z)-1-propenyl]phenol, 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol, 4-(1-Propenyl)-2-methoxyphenol (cis-isoeugenol), cis-2-Methoxy-4-propenylphenol, cis-4-Propenylguaiacol, Cis-isoeugenol, Isoeugenol (z), Isoeugenol cis-form, Isoeugenol z, Phenol, 2-methoxy-4-(1-propenyl)-, (Z)-, Phenol, 2-methoxy-4-propenyl-, (Z)-, Z-Isoeugenol, (z)-isoeugenol, cis isoeugenol, cis-isoeugenol
Esol Class Soluble
Functional Groups c/C=CC, cO, cOC
Compound Name cis-Isoeugenol
Prediction Hob Swissadme 0.0
Exact Mass 164.084
Formal Charge 0.0
Monoisotopic Mass 164.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 164.2
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 -3.0112647999999997
Inchi InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-
Smiles C/C=C\C1=CC(=C(C=C1)O)OC
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)