lithium 4-propan-2-ylbenzoate

C10H11LiO2 — CID 58547643

IUPAClithium 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C10H12O2.Li/c1-7(2)8-3-5-9(6-4-8)10(11)12;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeySVCROWDVOWZNDU-UHFFFAOYSA-M
MW170.14 g/mol
LogP-1.82
Rot. Bonds2

About lithium 4-propan-2-ylbenzoate

lithium 4-propan-2-ylbenzoate (PubChem CID 58547643) has the molecular formula C10H11LiO2 and a molecular weight of 170.14 g/mol. Its IUPAC name is lithium 4-propan-2-ylbenzoate.

Molecular Properties

Compound Namelithium 4-propan-2-ylbenzoate
PubChem CID58547643
Molecular FormulaC10H11LiO2
Molecular Weight170.14 g/mol
Exact Mass170.09
IUPAC Namelithium 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C10H12O2.Li/c1-7(2)8-3-5-9(6-4-8)10(11)12;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeySVCROWDVOWZNDU-UHFFFAOYSA-M
XLogP-1.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dilithium;terephthalate
CID 14361651
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
dipotassium;terephthalate
CID 25981
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
bis[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 175028930
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
CID 23698334
5-oxo-5-(4-propan-2-ylphenyl)pentanoate
CID 7022366

Frequently Asked Questions

What is the IUPAC name of lithium 4-propan-2-ylbenzoate?
The IUPAC name of lithium 4-propan-2-ylbenzoate (CID 58547643) is lithium 4-propan-2-ylbenzoate.
What is the SMILES notation for lithium 4-propan-2-ylbenzoate?
The canonical SMILES for lithium 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 4-propan-2-ylbenzoate?
The InChIKey is SVCROWDVOWZNDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.Li/c1-7(2)8-3-5-9(6-4-8)10(11)12;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 4-propan-2-ylbenzoate?
lithium 4-propan-2-ylbenzoate has a molecular weight of 170.14 g/mol, XLogP of -1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-propan-2-ylbenzoate is sourced from PubChem (CID 58547643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).