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

C15H20O6 — CID 77022183

IUPAC3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOCCOCCOc1ccc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H20O6/c1-18-7-8-20-9-10-21-13-5-3-12(4-6-15(16)17)11-14(13)19-2/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyVQKXYILNBXVWIH-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.83
Rot. Bonds10

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

3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 77022183) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID77022183
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOCCOCCOc1ccc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H20O6/c1-18-7-8-20-9-10-21-13-5-3-12(4-6-15(16)17)11-14(13)19-2/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyVQKXYILNBXVWIH-UHFFFAOYSA-N
XLogP1.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid (CID 77022183) is 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid is COCCOCCOc1ccc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is VQKXYILNBXVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-18-7-8-20-9-10-21-13-5-3-12(4-6-15(16)17)11-14(13)19-2/h3-6,11H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77022183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).