(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid

C13H16O3 — CID 116866127

IUPAC(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid
SMILESCOc1c(C)cc(C)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C13H16O3/c1-8-5-9(2)12(16-4)11(6-8)7-10(3)13(14)15/h5-7H,1-4H3,(H,14,15)/b10-7+
InChIKeyFSNWOLZADYMEHP-JXMROGBWSA-N
MW220.27 g/mol
LogP2.80
Rot. Bonds3

About (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid

(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid (PubChem CID 116866127) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid
PubChem CID116866127
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid
SMILESCOc1c(C)cc(C)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C13H16O3/c1-8-5-9(2)12(16-4)11(6-8)7-10(3)13(14)15/h5-7H,1-4H3,(H,14,15)/b10-7+
InChIKeyFSNWOLZADYMEHP-JXMROGBWSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.80
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-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
(2-methoxy-3,5-dimethylphenyl)methanimine
CID 176965340
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 116863877
2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 82286933
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid
CID 18348021
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
(4-methoxy-3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 83043829
(2-methoxy-3,5-dimethylphenyl)-methylcarbamic acid
CID 115170741

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid (CID 116866127) is (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid is COc1c(C)cc(C)cc1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is FSNWOLZADYMEHP-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-9(2)12(16-4)11(6-8)7-10(3)13(14)15/h5-7H,1-4H3,(H,14,15)/b10-7+.
What are the key properties of (E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid?
(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.80, 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-3,5-dimethylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 116866127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).