Trimethyl citrate

PubChem CID: 74112

Connections displayed (default: 10).

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Compound Synonyms	Trimethyl citrate, 1587-20-8, trimethyl 2-hydroxypropane-1,2,3-tricarboxylate, Citric acid, trimethyl ester, 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester, 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl ester, EINECS 216-449-2, NSC 75824, NSC-75824, Citric Acid Trimethyl Ester, 2P8176332L, DTXSID2061804, MFCD00025889, 1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate, C9H14O7, UNII-2P8176332L, TRIMETHYL ITRATE, Trimethyl2-hydroxypropane-1,2,3-tricarboxylate, NCIOpen2_004149, SCHEMBL168730, CHEMBL455514, Trimethyl citrate, >=98.0%, DTXCID1035105, HDDLVZWGOPWKFW-UHFFFAOYSA-, 3-Hydroxy-3-methoxycarbonylpentanedioic acid, dimethyl ester, NSC75824, Citric acid, trimethyl ester (8CI), AKOS015901740, CS-W014165, FT33331, AS-12383, DB-261198, NS00025164, EN300-749076, W11576, Trimethyl 2-hydroxy-1,2,3-propanetricarboxylate #, Q27255361, 1,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester, 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester, 2-Hydroxy-1,2,3-propanetricarboxylic acid 1,2,3-trimethyl ester, 2-Hydroxy-1,2,3-propanetricarboxylic Acid Trimethyl Ester, Trimethyl Ester Citric Acid, 3-Hydroxy-3-methoxycarbonylpentanedioic Acid Dimethyl Ester, NSC 75824, 216-449-2, InChI=1/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	99.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	True
Np Classifier Class	Wax monoesters
Deep Smiles	COC=O)CCC=O)OC))))CC=O)OC))))O
Heavy Atom Count	16.0
Classyfire Class	Carboxylic acids and derivatives
Classyfire Subclass	Tricarboxylic acids and derivatives
Isotope Atom Count	0.0
Molecular Complexity	266.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organic acids and derivatives
Xlogp	-1.0
Gsk 4 400 Rule	True
Molecular Formula	C9H14O7
Prediction Swissadme	0.0
Inchi Key	HDDLVZWGOPWKFW-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-0.555
Rotatable Bond Count	8.0
Logd	0.193
Synonyms	trimethyl citrate
Esol Class	Very soluble
Functional Groups	CO, COC(C)=O
Compound Name	Trimethyl citrate
Prediction Hob Swissadme	0.0
Exact Mass	234.074
Formal Charge	0.0
Monoisotopic Mass	234.074
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	234.2
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	-0.11516479999999973
Inchi	InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
Smiles	COC(=O)CC(CC(=O)OC)(C(=O)OC)O
Nring	0.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Fatty esters

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Trimethyl citrate

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Phytochemical Properties

Associated Connections 170

Plant Connections 170