lithium;2,2-dimethylbutane;propanedioic acid

C9H17LiO4 — CID 158478017

IUPAClithium;2,2-dimethylbutane;propanedioic acid
SMILESC[CH-]C(C)(C)C.O=C(O)CC(=O)O.[Li+]
InChIInChI=1S/C6H13.C3H4O4.Li/c1-5-6(2,3)4;4-2(5)1-3(6)7;/h5H,1-4H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyKCUNSRAIEMGFDE-UHFFFAOYSA-N
MW196.17 g/mol
LogP-1.19
Rot. Bonds2

About lithium;2,2-dimethylbutane;propanedioic acid

lithium;2,2-dimethylbutane;propanedioic acid (PubChem CID 158478017) has the molecular formula C9H17LiO4 and a molecular weight of 196.17 g/mol. Its IUPAC name is lithium;2,2-dimethylbutane;propanedioic acid.

Molecular Properties

Compound Namelithium;2,2-dimethylbutane;propanedioic acid
PubChem CID158478017
Molecular FormulaC9H17LiO4
Molecular Weight196.17 g/mol
Exact Mass196.13
IUPAC Namelithium;2,2-dimethylbutane;propanedioic acid
SMILESC[CH-]C(C)(C)C.O=C(O)CC(=O)O.[Li+]
InChIInChI=1S/C6H13.C3H4O4.Li/c1-5-6(2,3)4;4-2(5)1-3(6)7;/h5H,1-4H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyKCUNSRAIEMGFDE-UHFFFAOYSA-N
XLogP-1.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;2,2-dimethylbutane;propanedioic acid?
The IUPAC name of lithium;2,2-dimethylbutane;propanedioic acid (CID 158478017) is lithium;2,2-dimethylbutane;propanedioic acid.
What is the SMILES notation for lithium;2,2-dimethylbutane;propanedioic acid?
The canonical SMILES for lithium;2,2-dimethylbutane;propanedioic acid is C[CH-]C(C)(C)C.O=C(O)CC(=O)O.[Li+].
What is the InChIKey of lithium;2,2-dimethylbutane;propanedioic acid?
The InChIKey is KCUNSRAIEMGFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13.C3H4O4.Li/c1-5-6(2,3)4;4-2(5)1-3(6)7;/h5H,1-4H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of lithium;2,2-dimethylbutane;propanedioic acid?
lithium;2,2-dimethylbutane;propanedioic acid has a molecular weight of 196.17 g/mol, XLogP of -1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,2-dimethylbutane;propanedioic acid is sourced from PubChem (CID 158478017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).