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

C13H16O2 — CID 58111797

IUPACmethyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O2/c1-9-7-10(2)12(11(3)8-9)5-6-13(14)15-4/h5-8H,1-4H3/b6-5+
InChIKeyKJYFTZVBVMXPFV-AATRIKPKSA-N
MW204.27 g/mol
LogP2.80
Rot. Bonds2

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

methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate (PubChem CID 58111797) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate
PubChem CID58111797
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O2/c1-9-7-10(2)12(11(3)8-9)5-6-13(14)15-4/h5-8H,1-4H3/b6-5+
InChIKeyKJYFTZVBVMXPFV-AATRIKPKSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Isobutyl Cinnamate
CID 778574
Propyl Cinnamate
CID 5270647
Butyl Cinnamate
CID 5273465
4-(2,3,6-Trimethylphenyl)but-3-en-2-one
CID 53426133
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
2-Propenoic acid, 3-phenyl-, methyl ester
CID 7644
Methyl cinnamate, (Z)-
CID 6428458
2-Propenoic acid, 3-phenyl-, (3Z)-3-hexenyl ester
CID 5367711
(Z)-Ethyl cinnamate
CID 5284656
(2e,4e,6z,8e)-3,7-Dimethyl-8-(6-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 59444434

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate (CID 58111797) is methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate is COC(=O)/C=C/c1c(C)cc(C)cc1C.
What is the InChIKey of methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate?
The InChIKey is KJYFTZVBVMXPFV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-7-10(2)12(11(3)8-9)5-6-13(14)15-4/h5-8H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate?
methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate is sourced from PubChem (CID 58111797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).