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

C13H15NO3 — CID 79800498

IUPAC3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(14-9-12)4-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyZLFKISRRBLRRGG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.52
Rot. Bonds5

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

3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 79800498) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID79800498
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(14-9-12)4-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyZLFKISRRBLRRGG-UHFFFAOYSA-N
XLogP2.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79800146
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid (CID 79800498) is 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid is CC(C)=CCOc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is ZLFKISRRBLRRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(14-9-12)4-6-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid?
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79800498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).