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Undecanoic Acid

PubChem CID: 8180

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Compound Synonyms UNDECANOIC ACID, 112-37-8, Hendecanoic acid, Undecylic acid, undecanoate, n-Undecanoic acid, n-Undecoic acid, n-Undecylic acid, Undecoic acid, 1-Decanecarboxylic acid, FEMA No. 3245, Undekansaeure, NSC-7885, Undecanoate [USAN], CHEBI:32368, 138ON3IIQG, MFCD00002730, DTXSID8021690, Undecanoate, Hendecanoic acid, CH3-[CH2]9-COOH, UNDECANOIC ACID [FHFI], DTXCID001690, C11:0, NSC7885, FA 11:0, undecanoicacid, 64118-43-0, 1-decanecarboxylate, CH3-(CH2)9-COOH, NSC 7885, EINECS 203-964-2, UNII-138ON3IIQG, BRN 1759287, nUndecylic acid, nUndecoic acid, AI3-02280, nUndecanoic acid, 1N-Undecoic acid, undecansäure, 1Decanecarboxylic acid, Undecanoic acid, 98%, 63400-07-7, bmse000563, Undecanoic acid (Standard), SCHEMBL9266, NCIOpen2_009435, 4-02-00-01068 (Beilstein Handbook Reference), WLN: QV10, UNDECANOIC ACID [INCI], CHEMBL108030, GTPL5533, QSPL 035, QSPL 155, QSPL 192, Undecanoic acid, >=97%, FG, HMS3740G13, HY-W004282R, Tox21_201031, Undecanoic acid, analytical standard, BDBM50511006, LMFA01010011, AKOS000276906, CS-W004282, DS-6048, FU34729, HY-W004282, PB44018, NCGC00248901-01, NCGC00258584-01, BP-27912, CAS-112-37-8, FA(11:0), SY007756, DB-222294, NS00014192, S9454, U0004, EN300-19485, C17715, P19940, Q425988, 75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2, F2191-0248, Z104473988, 203-964-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids, Unsaturated fatty acids
Deep Smiles CCCCCCCCCCC=O)O
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description Undecylic acid (systematically named undecanoic acid) is a flavouring ingredient. It is a naturally-occurring carboxylic acid with chemical formula CH3(CH2)9COOH (Wikipedia). Undecanoic acid is found in many foods, some of which are coconut, fruits, fats and oils, and rice.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 121.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q08AH1, Q6P461, Q08AH3, Q68CK6, Q53FZ2, Q6NUN0, P0C7M7, n.a., Q9NQS5
Iupac Name undecanoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C11H22O2
Prediction Swissadme 0.0
Inchi Key ZDPHROOEEOARMN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -3.284
Rotatable Bond Count 9.0
State Solid
Logd 2.405
Synonyms 1-Decanecarboxylate, 1-Decanecarboxylic acid, CH3-[CH2]9-COOH, Decane-1-carboxylic acid, FEMA 3245, Hendecanoate, Hendecanoic acid, N-Undecanoate, N-Undecanoic acid, N-Undecoate, N-Undecoic acid, N-Undecylate, N-Undecylic acid, UDA, Undecanoate, Undecoate, Undecoic acid, Undecylate, Undecylic acid, Undekansaeure, 1N-Undecoic acid, FA(11:0), Undecanoic acid, hendecanoic acid, n-undecanoic acid, undecanoic acid, undecanoicacid, undecylic acid
Substituent Name Medium-chain fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC(=O)O
Compound Name Undecanoic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 186.162
Formal Charge 0.0
Monoisotopic Mass 186.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 186.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.1856289999999996
Inchi InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Smiles CCCCCCCCCCC(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Medium-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates