3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid

C14H19NO4 — CID 79800497

IUPAC3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCCCCOCCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H19NO4/c1-2-3-8-18-9-10-19-13-6-4-12(15-11-13)5-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyDZKPQDOHUPGXRH-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.37
Rot. Bonds9

About 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid

3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 79800497) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID79800497
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCCCCOCCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C14H19NO4/c1-2-3-8-18-9-10-19-13-6-4-12(15-11-13)5-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyDZKPQDOHUPGXRH-UHFFFAOYSA-N
XLogP2.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.37
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-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid (CID 79800497) is 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid is CCCCOCCOc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DZKPQDOHUPGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-8-18-9-10-19-13-6-4-12(15-11-13)5-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid?
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79800497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).