4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid

C12H12O4 — CID 174180010

IUPAC4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-7(2)12(15)16-10-6-9(11(13)14)5-4-8(10)3/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyGBESOOIZIOTMCK-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.17
Rot. Bonds3

About 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid

4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 174180010) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID174180010
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O4/c1-7(2)12(15)16-10-6-9(11(13)14)5-4-8(10)3/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyGBESOOIZIOTMCK-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
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
[4-[2,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenoxy]-2,5-dimethylphenyl] 2-methylprop-2-enoate
CID 59739252
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 58205411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid (CID 174180010) is 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is GBESOOIZIOTMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7(2)12(15)16-10-6-9(11(13)14)5-4-8(10)3/h4-6H,1H2,2-3H3,(H,13,14).
What are the key properties of 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid?
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 174180010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).