3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid

C13H16O4 — CID 174180006

IUPAC3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H16O4/c1-8-5-6-9(11(14)15)7-10(8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyYMLFQQWNQCKZDG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.64
Rot. Bonds2

About 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid

3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid (PubChem CID 174180006) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
PubChem CID174180006
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H16O4/c1-8-5-6-9(11(14)15)7-10(8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyYMLFQQWNQCKZDG-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
CID 174180007
4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid
CID 174180016
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
(5-bromo-2,4-dimethylphenyl) 2,2-dimethylpropanoate
CID 101194456
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid (CID 174180006) is 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OC(=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid?
The InChIKey is YMLFQQWNQCKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-6-9(11(14)15)7-10(8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid?
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid is sourced from PubChem (CID 174180006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).