lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate

C11H18LiNO6 — CID 172857087

IUPAClithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
SMILESC[N+](C)(C)C[C@](O)(CC(=O)[O-])C(=O)CCC(=O)[O-].[Li+]
InChIInChI=1S/C11H19NO6.Li/c1-12(2,3)7-11(18,6-10(16)17)8(13)4-5-9(14)15;/h18H,4-7H2,1-3H3,(H-,14,15,16,17);/q;+1/p-1/t11-;/m1./s1
InChIKeyYVULNHDMRWVEPZ-RFVHGSKJSA-M
MW267.21 g/mol
LogP-6.33
Rot. Bonds8

About lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate

lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate (PubChem CID 172857087) has the molecular formula C11H18LiNO6 and a molecular weight of 267.21 g/mol. Its IUPAC name is lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate.

Molecular Properties

Compound Namelithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
PubChem CID172857087
Molecular FormulaC11H18LiNO6
Molecular Weight267.21 g/mol
Exact Mass267.13
IUPAC Namelithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
SMILESC[N+](C)(C)C[C@](O)(CC(=O)[O-])C(=O)CCC(=O)[O-].[Li+]
InChIInChI=1S/C11H19NO6.Li/c1-12(2,3)7-11(18,6-10(16)17)8(13)4-5-9(14)15;/h18H,4-7H2,1-3H3,(H-,14,15,16,17);/q;+1/p-1/t11-;/m1./s1
InChIKeyYVULNHDMRWVEPZ-RFVHGSKJSA-M
XLogP-6.33
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-6.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
CID 157226542
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259

Frequently Asked Questions

What is the IUPAC name of lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate?
The IUPAC name of lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate (CID 172857087) is lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate.
What is the SMILES notation for lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate?
The canonical SMILES for lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate is C[N+](C)(C)C[C@](O)(CC(=O)[O-])C(=O)CCC(=O)[O-].[Li+].
What is the InChIKey of lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate?
The InChIKey is YVULNHDMRWVEPZ-RFVHGSKJSA-M. The full InChI is InChI=1S/C11H19NO6.Li/c1-12(2,3)7-11(18,6-10(16)17)8(13)4-5-9(14)15;/h18H,4-7H2,1-3H3,(H-,14,15,16,17);/q;+1/p-1/t11-;/m1./s1.
What are the key properties of lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate?
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate has a molecular weight of 267.21 g/mol, XLogP of -6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate is sourced from PubChem (CID 172857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).