cesium 4-(2,5-dimethylphenyl)butanoate

C12H15CsO2 — CID 140689556

IUPACcesium 4-(2,5-dimethylphenyl)butanoate
SMILESCc1ccc(C)c(CCCC(=O)[O-])c1.[Cs+]
InChIInChI=1S/C12H16O2.Cs/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14;/h6-8H,3-5H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyDWUPQBFBDOWMLX-UHFFFAOYSA-M
MW324.16 g/mol
LogP-1.62
Rot. Bonds4

About cesium 4-(2,5-dimethylphenyl)butanoate

cesium 4-(2,5-dimethylphenyl)butanoate (PubChem CID 140689556) has the molecular formula C12H15CsO2 and a molecular weight of 324.16 g/mol. Its IUPAC name is cesium 4-(2,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Namecesium 4-(2,5-dimethylphenyl)butanoate
PubChem CID140689556
Molecular FormulaC12H15CsO2
Molecular Weight324.16 g/mol
Exact Mass324.01
IUPAC Namecesium 4-(2,5-dimethylphenyl)butanoate
SMILESCc1ccc(C)c(CCCC(=O)[O-])c1.[Cs+]
InChIInChI=1S/C12H16O2.Cs/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14;/h6-8H,3-5H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyDWUPQBFBDOWMLX-UHFFFAOYSA-M
XLogP-1.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
4-(2,5-dimethylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847676
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
CID 98017340
4-(2,5-dimethylphenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 98019491
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478
CID 68534782
CID 68534782
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
N-[2-(2,5-dimethylphenyl)ethyl]-4-(methylamino)butanamide
CID 115155771
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
CID 98702218
3-(2,5-dimethylphenyl)-1-(4-fluorophenyl)propan-1-one
CID 24726343
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985

Frequently Asked Questions

What is the IUPAC name of cesium 4-(2,5-dimethylphenyl)butanoate?
The IUPAC name of cesium 4-(2,5-dimethylphenyl)butanoate (CID 140689556) is cesium 4-(2,5-dimethylphenyl)butanoate.
What is the SMILES notation for cesium 4-(2,5-dimethylphenyl)butanoate?
The canonical SMILES for cesium 4-(2,5-dimethylphenyl)butanoate is Cc1ccc(C)c(CCCC(=O)[O-])c1.[Cs+].
What is the InChIKey of cesium 4-(2,5-dimethylphenyl)butanoate?
The InChIKey is DWUPQBFBDOWMLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2.Cs/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14;/h6-8H,3-5H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of cesium 4-(2,5-dimethylphenyl)butanoate?
cesium 4-(2,5-dimethylphenyl)butanoate has a molecular weight of 324.16 g/mol, XLogP of -1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-(2,5-dimethylphenyl)butanoate is sourced from PubChem (CID 140689556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).