3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid

C15H20O4 — CID 3838298

IUPAC3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C15H20O4/c1-3-5-10-19-13-8-6-12(7-9-15(16)17)11-14(13)18-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyLNNVBZDXUPCOED-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.36
Rot. Bonds8

About 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid

3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid (PubChem CID 3838298) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
PubChem CID3838298
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(C=CC(=O)O)cc1OCC
InChIInChI=1S/C15H20O4/c1-3-5-10-19-13-8-6-12(7-9-15(16)17)11-14(13)18-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyLNNVBZDXUPCOED-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071669
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid (CID 3838298) is 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid is CCCCOc1ccc(C=CC(=O)O)cc1OCC.
What is the InChIKey of 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is LNNVBZDXUPCOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-5-10-19-13-8-6-12(7-9-15(16)17)11-14(13)18-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid?
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3838298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).