(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid

C13H16O4 — CID 15125086

IUPAC(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(OC)c(/C=C/C(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-8-7-11(16-3)9(2)10(13(8)17-4)5-6-12(14)15/h5-7H,1-4H3,(H,14,15)/b6-5+
InChIKeyIRNRRMKQJGATSH-AATRIKPKSA-N
MW236.27 g/mol
LogP2.42
Rot. Bonds4

About (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid

(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid (PubChem CID 15125086) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
PubChem CID15125086
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(OC)c(/C=C/C(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-8-7-11(16-3)9(2)10(13(8)17-4)5-6-12(14)15/h5-7H,1-4H3,(H,14,15)/b6-5+
InChIKeyIRNRRMKQJGATSH-AATRIKPKSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(3-bromo-6-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171004713
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
CID 141398718
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid (CID 15125086) is (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid is COc1cc(C)c(OC)c(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid?
The InChIKey is IRNRRMKQJGATSH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-7-11(16-3)9(2)10(13(8)17-4)5-6-12(14)15/h5-7H,1-4H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid?
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 15125086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).