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Dodecanoate

PubChem CID: 4149208

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Compound Synonyms Dodecanoate, laurate, n-Dodecanoate, dodecylate, laurostearate, vulvate, 1-undecanecarboxylate, dodecoate, duodecyclate, duodecylate, Dodecanoate anion, dodecanoate, 3, 2qhd, 3ueu, undecane-1-carboxylate, tin II 2-ethylhexanoate, BDBM23434, CHEBI:18262, POULHZVOKOAJMA-UHFFFAOYSA-M, DTXSID901316267, STL280440, CH3-[CH2]10-COO(-), AKOS022105929, 115-05-9, Q27102954
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles CCCCCCCCCCCC=O)[O-]
Heavy Atom Count 14.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 127.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name dodecanoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule True
Molecular Formula C12H23O2-
Prediction Swissadme 0.0
Inchi Key POULHZVOKOAJMA-UHFFFAOYSA-M
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.578
Rotatable Bond Count 9.0
Logd 2.622
Synonyms laurate
Esol Class Soluble
Functional Groups CC(=O)[O-]
Compound Name Dodecanoate
Prediction Hob Swissadme 0.0
Exact Mass 199.17
Formal Charge -1.0
Monoisotopic Mass 199.17
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 199.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.4414468
Inchi InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
Smiles CCCCCCCCCCCC(=O)[O-]
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Fatty acyls