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

C11H10O5 — CID 139746465

IUPAC3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H10O5/c1-6(2)11(15)16-9-4-3-7(10(13)14)5-8(9)12/h3-5,12H,1H2,2H3,(H,13,14)
InChIKeyWEFIBQXNPOVBMU-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.57
Rot. Bonds3

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

3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 139746465) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID139746465
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H10O5/c1-6(2)11(15)16-9-4-3-7(10(13)14)5-8(9)12/h3-5,12H,1H2,2H3,(H,13,14)
InChIKeyWEFIBQXNPOVBMU-UHFFFAOYSA-N
XLogP1.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
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-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
CID 175115413
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid (CID 139746465) is 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is WEFIBQXNPOVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-6(2)11(15)16-9-4-3-7(10(13)14)5-8(9)12/h3-5,12H,1H2,2H3,(H,13,14).
What are the key properties of 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid?
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 139746465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).