cesium 4-(2-methylpropoxycarbonyl)benzoate

C12H13CsO4 — CID 175246197

IUPACcesium 4-(2-methylpropoxycarbonyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C12H14O4.Cs/c1-8(2)7-16-12(15)10-5-3-9(4-6-10)11(13)14;/h3-6,8H,7H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyRSYRNQIZDTUYFF-UHFFFAOYSA-M
MW354.14 g/mol
LogP-2.13
Rot. Bonds4

About cesium 4-(2-methylpropoxycarbonyl)benzoate

cesium 4-(2-methylpropoxycarbonyl)benzoate (PubChem CID 175246197) has the molecular formula C12H13CsO4 and a molecular weight of 354.14 g/mol. Its IUPAC name is cesium 4-(2-methylpropoxycarbonyl)benzoate.

Molecular Properties

Compound Namecesium 4-(2-methylpropoxycarbonyl)benzoate
PubChem CID175246197
Molecular FormulaC12H13CsO4
Molecular Weight354.14 g/mol
Exact Mass353.99
IUPAC Namecesium 4-(2-methylpropoxycarbonyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C12H14O4.Cs/c1-8(2)7-16-12(15)10-5-3-9(4-6-10)11(13)14;/h3-6,8H,7H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyRSYRNQIZDTUYFF-UHFFFAOYSA-M
XLogP-2.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625

Frequently Asked Questions

What is the IUPAC name of cesium 4-(2-methylpropoxycarbonyl)benzoate?
The IUPAC name of cesium 4-(2-methylpropoxycarbonyl)benzoate (CID 175246197) is cesium 4-(2-methylpropoxycarbonyl)benzoate.
What is the SMILES notation for cesium 4-(2-methylpropoxycarbonyl)benzoate?
The canonical SMILES for cesium 4-(2-methylpropoxycarbonyl)benzoate is CC(C)COC(=O)c1ccc(C(=O)[O-])cc1.[Cs+].
What is the InChIKey of cesium 4-(2-methylpropoxycarbonyl)benzoate?
The InChIKey is RSYRNQIZDTUYFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O4.Cs/c1-8(2)7-16-12(15)10-5-3-9(4-6-10)11(13)14;/h3-6,8H,7H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of cesium 4-(2-methylpropoxycarbonyl)benzoate?
cesium 4-(2-methylpropoxycarbonyl)benzoate has a molecular weight of 354.14 g/mol, XLogP of -2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-(2-methylpropoxycarbonyl)benzoate is sourced from PubChem (CID 175246197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).