2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid

C22H20O8 — CID 118071852

IUPAC2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1cccc(C(=O)O)c1.C=C(C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/2C11H10O4/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h2*3-6H,1H2,2H3,(H,12,13)
InChIKeyDYRLARWOMUNGHK-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.73
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid

2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 118071852) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID118071852
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1cccc(C(=O)O)c1.C=C(C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/2C11H10O4/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h2*3-6H,1H2,2H3,(H,12,13)
InChIKeyDYRLARWOMUNGHK-UHFFFAOYSA-N
XLogP3.73
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
2-(2-phenylprop-2-enoyloxy)benzoic acid
CID 175331821
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane
CID 175132833
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
2-acetyloxybenzoic acid;ethene
CID 67877309
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid (CID 118071852) is 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1cccc(C(=O)O)c1.C=C(C)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is DYRLARWOMUNGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10O4/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-7(2)11(14)15-9-6-4-3-5-8(9)10(12)13/h2*3-6H,1H2,2H3,(H,12,13).
What are the key properties of 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid?
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 412.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 118071852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).