(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid

C12H14O3 — CID 82492148

IUPAC(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)cc(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H14O3/c1-8-6-9(2)10(4-5-12(13)14)11(7-8)15-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKeyCFGPUVTWDJIXBF-SNAWJCMRSA-N
MW206.24 g/mol
LogP2.41
Rot. Bonds3

About (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid

(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid (PubChem CID 82492148) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
PubChem CID82492148
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)cc(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H14O3/c1-8-6-9(2)10(4-5-12(13)14)11(7-8)15-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKeyCFGPUVTWDJIXBF-SNAWJCMRSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
CID 58123080
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
CID 115236912
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(2-methoxy-4,6-dimethylphenyl)-methylcarbamic acid
CID 115170774

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid (CID 82492148) is (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid is COc1cc(C)cc(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid?
The InChIKey is CFGPUVTWDJIXBF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-6-9(2)10(4-5-12(13)14)11(7-8)15-3/h4-7H,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid?
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82492148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).