3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid

C14H19NO3 — CID 79169473

IUPAC3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-4-5-10-18-13-8-6-11(2)15-12(13)7-9-14(16)17/h6-9H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyAAIDIEQNQMBNNC-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.06
Rot. Bonds7

About 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid

3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid (PubChem CID 79169473) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
PubChem CID79169473
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-4-5-10-18-13-8-6-11(2)15-12(13)7-9-14(16)17/h6-9H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyAAIDIEQNQMBNNC-UHFFFAOYSA-N
XLogP3.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.06
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'}

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Related Compounds

(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 80693658
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169476
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169712
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 114528483
3-heptoxy-6-methylpyridine-2-carboxylic acid
CID 79156653
3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid (CID 79169473) is 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid is CCCCCOc1ccc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid?
The InChIKey is AAIDIEQNQMBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-5-10-18-13-8-6-11(2)15-12(13)7-9-14(16)17/h6-9H,3-5,10H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid?
3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 79169473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).