(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate

C13H15O2- — CID 23064646

IUPAC(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate
SMILESC/C(=C\c1c(C)cc(C)cc1C)C(=O)[O-]
InChIInChI=1S/C13H16O2/c1-8-5-9(2)12(10(3)6-8)7-11(4)13(14)15/h5-7H,1-4H3,(H,14,15)/p-1/b11-7+
InChIKeyGYDWVMBWGFDFSG-YRNVUSSQSA-M
MW203.26 g/mol
LogP1.77
Rot. Bonds2

About (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate

(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate (PubChem CID 23064646) has the molecular formula C13H15O2- and a molecular weight of 203.26 g/mol. Its IUPAC name is (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate
PubChem CID23064646
Molecular FormulaC13H15O2-
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate
SMILESC/C(=C\c1c(C)cc(C)cc1C)C(=O)[O-]
InChIInChI=1S/C13H16O2/c1-8-5-9(2)12(10(3)6-8)7-11(4)13(14)15/h5-7H,1-4H3,(H,14,15)/p-1/b11-7+
InChIKeyGYDWVMBWGFDFSG-YRNVUSSQSA-M
XLogP1.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The IUPAC name of (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate (CID 23064646) is (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The canonical SMILES for (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate is C/C(=C\c1c(C)cc(C)cc1C)C(=O)[O-].
What is the InChIKey of (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The InChIKey is GYDWVMBWGFDFSG-YRNVUSSQSA-M. The full InChI is InChI=1S/C13H16O2/c1-8-5-9(2)12(10(3)6-8)7-11(4)13(14)15/h5-7H,1-4H3,(H,14,15)/p-1/b11-7+.
What are the key properties of (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate?
(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate has a molecular weight of 203.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate is sourced from PubChem (CID 23064646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).