2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride

C13H15ClO5 — CID 69497171

IUPAC2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)c(OCC)c1.Cl
InChIInChI=1S/C13H14O5.ClH/c1-4-17-11-7-9(18-13(16)8(2)3)5-6-10(11)12(14)15;/h5-7H,2,4H2,1,3H3,(H,14,15);1H
InChIKeyZAPVESWUDMFYCW-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.69
Rot. Bonds5

About 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride

2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride (PubChem CID 69497171) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
PubChem CID69497171
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)c(OCC)c1.Cl
InChIInChI=1S/C13H14O5.ClH/c1-4-17-11-7-9(18-13(16)8(2)3)5-6-10(11)12(14)15;/h5-7H,2,4H2,1,3H3,(H,14,15);1H
InChIKeyZAPVESWUDMFYCW-UHFFFAOYSA-N
XLogP2.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride?
The IUPAC name of 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride (CID 69497171) is 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride.
What is the SMILES notation for 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride?
The canonical SMILES for 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride is C=C(C)C(=O)Oc1ccc(C(=O)O)c(OCC)c1.Cl.
What is the InChIKey of 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride?
The InChIKey is ZAPVESWUDMFYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5.ClH/c1-4-17-11-7-9(18-13(16)8(2)3)5-6-10(11)12(14)15;/h5-7H,2,4H2,1,3H3,(H,14,15);1H.
What are the key properties of 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride?
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride has a molecular weight of 286.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride is sourced from PubChem (CID 69497171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).