(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid

C13H16O5 — CID 29018494

IUPAC(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C13H16O5/c1-16-7-8-18-12-9-10(4-6-13(14)15)3-5-11(12)17-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)/b6-4+
InChIKeyGXBJSRDDIZXRNC-GQCTYLIASA-N
MW252.27 g/mol
LogP1.82
Rot. Bonds7

About (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 29018494) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID29018494
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C13H16O5/c1-16-7-8-18-12-9-10(4-6-13(14)15)3-5-11(12)17-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)/b6-4+
InChIKeyGXBJSRDDIZXRNC-GQCTYLIASA-N
XLogP1.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid (CID 29018494) is (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid is COCCOc1cc(/C=C/C(=O)O)ccc1OC.
What is the InChIKey of (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GXBJSRDDIZXRNC-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16O5/c1-16-7-8-18-12-9-10(4-6-13(14)15)3-5-11(12)17-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).