4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C14H18O4 — CID 69126225

IUPAC4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cc(C(=O)O)c(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C14H18O4/c1-8-6-10(12(15)16)11(7-9(8)2)13(17)18-14(3,4)5/h6-7H,1-5H3,(H,15,16)
InChIKeyPMHHBXVBJZAGGR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.96
Rot. Bonds2

About 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 69126225) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID69126225
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cc(C(=O)O)c(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C14H18O4/c1-8-6-10(12(15)16)11(7-9(8)2)13(17)18-14(3,4)5/h6-7H,1-5H3,(H,15,16)
InChIKeyPMHHBXVBJZAGGR-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
CID 69126222
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
CID 69124999
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 69126225) is 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is Cc1cc(C(=O)O)c(C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is PMHHBXVBJZAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-6-10(12(15)16)11(7-9(8)2)13(17)18-14(3,4)5/h6-7H,1-5H3,(H,15,16).
What are the key properties of 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 69126225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).