lithium 2-(4-chlorophenyl)-3-methylbutanoate

C11H12ClLiO2 — CID 139900387

IUPAClithium 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])c1ccc(Cl)cc1.[Li+]
InChIInChI=1S/C11H13ClO2.Li/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8;/h3-7,10H,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyHECYFNHKXBPYGY-UHFFFAOYSA-M
MW218.61 g/mol
LogP-1.17
Rot. Bonds3

About lithium 2-(4-chlorophenyl)-3-methylbutanoate

lithium 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 139900387) has the molecular formula C11H12ClLiO2 and a molecular weight of 218.61 g/mol. Its IUPAC name is lithium 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Namelithium 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID139900387
Molecular FormulaC11H12ClLiO2
Molecular Weight218.61 g/mol
Exact Mass218.07
IUPAC Namelithium 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])c1ccc(Cl)cc1.[Li+]
InChIInChI=1S/C11H13ClO2.Li/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8;/h3-7,10H,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyHECYFNHKXBPYGY-UHFFFAOYSA-M
XLogP-1.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
2-(4-chlorophenyl)-N,N,3-trimethylbutanamide
CID 60653268
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
CID 158152787
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
2-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
CID 60653667
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468

Frequently Asked Questions

What is the IUPAC name of lithium 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of lithium 2-(4-chlorophenyl)-3-methylbutanoate (CID 139900387) is lithium 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for lithium 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for lithium 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)[O-])c1ccc(Cl)cc1.[Li+].
What is the InChIKey of lithium 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is HECYFNHKXBPYGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClO2.Li/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8;/h3-7,10H,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of lithium 2-(4-chlorophenyl)-3-methylbutanoate?
lithium 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 218.61 g/mol, XLogP of -1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 139900387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).