3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

C15H20O5 — CID 76890239

IUPAC3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOC(C)C
InChIInChI=1S/C15H20O5/c1-11(2)19-8-9-20-14-10-12(5-7-15(16)17)4-6-13(14)18-3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyDWPJQUOOHRYIBX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.60
Rot. Bonds8

About 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 76890239) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
PubChem CID76890239
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOC(C)C
InChIInChI=1S/C15H20O5/c1-11(2)19-8-9-20-14-10-12(5-7-15(16)17)4-6-13(14)18-3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyDWPJQUOOHRYIBX-UHFFFAOYSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.60
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-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (CID 76890239) is 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCCOC(C)C.
What is the InChIKey of 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DWPJQUOOHRYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-11(2)19-8-9-20-14-10-12(5-7-15(16)17)4-6-13(14)18-3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76890239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).