[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate

C13H16O3 — CID 178023104

IUPAC[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16O3/c1-8(2)12(14)16-13(15)11-6-9(3)5-10(4)7-11/h5-7,13,15H,1H2,2-4H3
InChIKeyBEDRIJDZZCFEON-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.41
Rot. Bonds3

About [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate

[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate (PubChem CID 178023104) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate
PubChem CID178023104
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16O3/c1-8(2)12(14)16-13(15)11-6-9(3)5-10(4)7-11/h5-7,13,15H,1H2,2-4H3
InChIKeyBEDRIJDZZCFEON-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3,5-dimethylphenyl)-2-methylprop-2-en-1-ol
CID 124511678
[hydroxy-(4-methylphenoxy)methyl] 2-methylprop-2-enoate
CID 135269778
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[dimethylamino-(4-methylphenyl)methyl] 2-methylprop-2-enoate
CID 141366853
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[2-hydroxy-1-(3-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 70567032
[(2-chlorophenyl)-(3-methylphenyl)methyl] 2-methylprop-2-enoate
CID 90102103
[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 67137581
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate?
The IUPAC name of [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate (CID 178023104) is [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)c1cc(C)cc(C)c1.
What is the InChIKey of [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate?
The InChIKey is BEDRIJDZZCFEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(2)12(14)16-13(15)11-6-9(3)5-10(4)7-11/h5-7,13,15H,1H2,2-4H3.
What are the key properties of [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate?
[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 178023104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).