2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid

C12H15NO4 — CID 11615618

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C12H15NO4/c1-3-4-10(11(14)15)9-5-7-13(8-6-9)12(16)17-2/h3,5-10H,1,4H2,2H3,(H,14,15)
InChIKeyLJUTXNLBQZOUNS-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.99
Rot. Bonds4

About 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid

2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid (PubChem CID 11615618) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
PubChem CID11615618
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C12H15NO4/c1-3-4-10(11(14)15)9-5-7-13(8-6-9)12(16)17-2/h3,5-10H,1,4H2,2H3,(H,14,15)
InChIKeyLJUTXNLBQZOUNS-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122726
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
2-(1-acetyl-4H-pyridin-4-yl)acetic acid
CID 101540814
2-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 101482130
methyl 4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 14918496
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
CID 11536029
2-(1-methoxycarbonyl-4H-pyridin-4-yl)butanoic acid
CID 11550352
2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
CID 11550571
2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
CID 11593610
2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 11630077
2-(1-methoxycarbonyl-4H-pyridin-4-yl)propanoic acid
CID 11644169
methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 11673140

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid (CID 11615618) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid is C=CCC(C(=O)O)C1C=CN(C(=O)OC)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid?
The InChIKey is LJUTXNLBQZOUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-4-10(11(14)15)9-5-7-13(8-6-9)12(16)17-2/h3,5-10H,1,4H2,2H3,(H,14,15).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid is sourced from PubChem (CID 11615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).