1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

C12H14O4 — CID 174632802

IUPAC1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1cccc(O)c1O
InChIInChI=1S/C12H14O4/c1-7(2)12(15)16-8(3)9-5-4-6-10(13)11(9)14/h4-6,8,13-14H,1H2,2-3H3
InChIKeyJEIRBQINFXYTLA-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.28
Rot. Bonds3

About 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (PubChem CID 174632802) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
PubChem CID174632802
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1cccc(O)c1O
InChIInChI=1S/C12H14O4/c1-7(2)12(15)16-8(3)9-5-4-6-10(13)11(9)14/h4-6,8,13-14H,1H2,2-3H3
InChIKeyJEIRBQINFXYTLA-UHFFFAOYSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (CID 174632802) is 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1cccc(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is JEIRBQINFXYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)12(15)16-8(3)9-5-4-6-10(13)11(9)14/h4-6,8,13-14H,1H2,2-3H3.
What are the key properties of 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174632802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).