lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid

C16H17LiO3 — CID 161400826

IUPAClithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid
SMILESCc1ccc(OCC(=O)O)cc1.[CH2-]c1ccccc1.[Li+]
InChIInChI=1S/C9H10O3.C7H7.Li/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-7-5-3-2-4-6-7;/h2-5H,6H2,1H3,(H,10,11);2-6H,1H2;/q;-1;+1
InChIKeyKHUOOKUDBYJUFQ-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.33
Rot. Bonds3

About lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid

lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid (PubChem CID 161400826) has the molecular formula C16H17LiO3 and a molecular weight of 264.25 g/mol. Its IUPAC name is lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid.

Molecular Properties

Compound Namelithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid
PubChem CID161400826
Molecular FormulaC16H17LiO3
Molecular Weight264.25 g/mol
Exact Mass264.13
IUPAC Namelithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid
SMILESCc1ccc(OCC(=O)O)cc1.[CH2-]c1ccccc1.[Li+]
InChIInChI=1S/C9H10O3.C7H7.Li/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-7-5-3-2-4-6-7;/h2-5H,6H2,1H3,(H,10,11);2-6H,1H2;/q;-1;+1
InChIKeyKHUOOKUDBYJUFQ-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid?
The IUPAC name of lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid (CID 161400826) is lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid.
What is the SMILES notation for lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid?
The canonical SMILES for lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid is Cc1ccc(OCC(=O)O)cc1.[CH2-]c1ccccc1.[Li+].
What is the InChIKey of lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid?
The InChIKey is KHUOOKUDBYJUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C7H7.Li/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-7-5-3-2-4-6-7;/h2-5H,6H2,1H3,(H,10,11);2-6H,1H2;/q;-1;+1.
What are the key properties of lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid?
lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid has a molecular weight of 264.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid is sourced from PubChem (CID 161400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).