lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide

C18H17LiO11 — CID 157422801

IUPAClithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
SMILESCOC(=O)c1cc(O)cc(C(=O)OC)c1.O=C(O)c1cc(O)cc(C(=O)O)c1.[Li+].[OH-]
InChIInChI=1S/C10H10O5.C8H6O5.Li.H2O/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h3-5,11H,1-2H3;1-3,9H,(H,10,11)(H,12,13);;1H2/q;;+1;/p-1
InChIKeyBPPLUSWDKRYLHY-UHFFFAOYSA-M
MW416.26 g/mol
LogP-1.42
Rot. Bonds4

About lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide

lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide (PubChem CID 157422801) has the molecular formula C18H17LiO11 and a molecular weight of 416.26 g/mol. Its IUPAC name is lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
PubChem CID157422801
Molecular FormulaC18H17LiO11
Molecular Weight416.26 g/mol
Exact Mass416.09
IUPAC Namelithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
SMILESCOC(=O)c1cc(O)cc(C(=O)OC)c1.O=C(O)c1cc(O)cc(C(=O)O)c1.[Li+].[OH-]
InChIInChI=1S/C10H10O5.C8H6O5.Li.H2O/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h3-5,11H,1-2H3;1-3,9H,(H,10,11)(H,12,13);;1H2/q;;+1;/p-1
InChIKeyBPPLUSWDKRYLHY-UHFFFAOYSA-M
XLogP-1.42
TPSA197.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide with MolForge

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Related Compounds

3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
3,5-dihydroxybenzoic acid
CID 66745884
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194

Frequently Asked Questions

What is the IUPAC name of lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide?
The IUPAC name of lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide (CID 157422801) is lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide.
What is the SMILES notation for lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide?
The canonical SMILES for lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide is COC(=O)c1cc(O)cc(C(=O)OC)c1.O=C(O)c1cc(O)cc(C(=O)O)c1.[Li+].[OH-].
What is the InChIKey of lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide?
The InChIKey is BPPLUSWDKRYLHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5.C8H6O5.Li.H2O/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;9-6-2-4(7(10)11)1-5(3-6)8(12)13;;/h3-5,11H,1-2H3;1-3,9H,(H,10,11)(H,12,13);;1H2/q;;+1;/p-1.
What are the key properties of lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide?
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide has a molecular weight of 416.26 g/mol, XLogP of -1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide is sourced from PubChem (CID 157422801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).