3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C13H16O4 — CID 89444800

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H16O4/c1-8-7-9(11(14)15)5-6-10(8)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyJIMZXEVPCGBFHC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.65
Rot. Bonds2

About 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 89444800) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID89444800
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H16O4/c1-8-7-9(11(14)15)5-6-10(8)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyJIMZXEVPCGBFHC-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
CID 175425724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 89444800) is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is Cc1cc(C(=O)O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is JIMZXEVPCGBFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-7-9(11(14)15)5-6-10(8)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 89444800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).