potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate

C13H15KO4 — CID 131740285

IUPACpotassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)[O-].[K+]
InChIInChI=1S/C13H16O4.K/c1-13(2,3)8-17-12(16)10-7-5-4-6-9(10)11(14)15;/h4-7H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyKGUGZHSNTFLWEM-UHFFFAOYSA-M
MW274.36 g/mol
LogP-1.74
Rot. Bonds3

About potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate

potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate (PubChem CID 131740285) has the molecular formula C13H15KO4 and a molecular weight of 274.36 g/mol. Its IUPAC name is potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate.

Molecular Properties

Compound Namepotassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
PubChem CID131740285
Molecular FormulaC13H15KO4
Molecular Weight274.36 g/mol
Exact Mass274.06
IUPAC Namepotassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)[O-].[K+]
InChIInChI=1S/C13H16O4.K/c1-13(2,3)8-17-12(16)10-7-5-4-6-9(10)11(14)15;/h4-7H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyKGUGZHSNTFLWEM-UHFFFAOYSA-M
XLogP-1.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
CID 23547431
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-undecoxycarbonylbenzoate
CID 18752402
2-heptoxycarbonylbenzoate
CID 122715476
tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
CID 175454491
2-(2-methyl-1-phenylpropan-2-yl)oxycarbonylbenzoate
CID 71353605
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate?
The IUPAC name of potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate (CID 131740285) is potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate.
What is the SMILES notation for potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate?
The canonical SMILES for potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate is CC(C)(C)COC(=O)c1ccccc1C(=O)[O-].[K+].
What is the InChIKey of potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate?
The InChIKey is KGUGZHSNTFLWEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4.K/c1-13(2,3)8-17-12(16)10-7-5-4-6-9(10)11(14)15;/h4-7H,8H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate?
potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate has a molecular weight of 274.36 g/mol, XLogP of -1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate is sourced from PubChem (CID 131740285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).