lithium 4-phenylbutanoate

C10H11LiO2 — CID 50923149

IUPAClithium 4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1.[Li+]
InChIInChI=1S/C10H12O2.Li/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKeyJIPQNLKTQZSZRN-UHFFFAOYSA-M
MW170.14 g/mol
LogP-2.24
Rot. Bonds4

About lithium 4-phenylbutanoate

lithium 4-phenylbutanoate (PubChem CID 50923149) has the molecular formula C10H11LiO2 and a molecular weight of 170.14 g/mol. Its IUPAC name is lithium 4-phenylbutanoate.

Molecular Properties

Compound Namelithium 4-phenylbutanoate
PubChem CID50923149
Molecular FormulaC10H11LiO2
Molecular Weight170.14 g/mol
Exact Mass170.09
IUPAC Namelithium 4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1.[Li+]
InChIInChI=1S/C10H12O2.Li/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKeyJIPQNLKTQZSZRN-UHFFFAOYSA-M
XLogP-2.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

calcium bis(4-phenylbutanoate)
CID 11187721
potassium 15-phenylpentadecanoate
CID 23717018
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751
4-(4-iodophenyl)butanoate
CID 41097881
5-phenylpentan-2-one
CID 16701
4-phenylbutanoyl chloride
CID 11789865
3-phenylpropylazanium acetate
CID 67633985
lithium 2-phenylacetate
CID 19205773
1,9-diphenylnonan-5-one
CID 23467830
15-phenylpentadecanoic acid
CID 2737151
3-phenylpropanoate;tetrabutylazanium
CID 164672874
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658

Frequently Asked Questions

What is the IUPAC name of lithium 4-phenylbutanoate?
The IUPAC name of lithium 4-phenylbutanoate (CID 50923149) is lithium 4-phenylbutanoate.
What is the SMILES notation for lithium 4-phenylbutanoate?
The canonical SMILES for lithium 4-phenylbutanoate is O=C([O-])CCCc1ccccc1.[Li+].
What is the InChIKey of lithium 4-phenylbutanoate?
The InChIKey is JIPQNLKTQZSZRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.Li/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 4-phenylbutanoate?
lithium 4-phenylbutanoate has a molecular weight of 170.14 g/mol, XLogP of -2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-phenylbutanoate is sourced from PubChem (CID 50923149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).