2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid

C13H17NO4 — CID 11550571

IUPAC2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C13H17NO4/c1-3-4-5-11(12(15)16)10-6-8-14(9-7-10)13(17)18-2/h3,6-11H,1,4-5H2,2H3,(H,15,16)
InChIKeyWFCAHGZOMSBOJM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.38
Rot. Bonds5

About 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid

2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid (PubChem CID 11550571) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid.

Molecular Properties

Compound Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
PubChem CID11550571
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C13H17NO4/c1-3-4-5-11(12(15)16)10-6-8-14(9-7-10)13(17)18-2/h3,6-11H,1,4-5H2,2H3,(H,15,16)
InChIKeyWFCAHGZOMSBOJM-UHFFFAOYSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.38
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

2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-pentylheptanoic acid
CID 154709814
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)acetic acid
CID 11593610
2-(1-methoxycarbonyl-4H-pyridin-4-yl)pent-4-enoic acid
CID 11615618
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
2-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)-3-methylbutanoic acid
CID 11694510
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3,3-dimethylbutanoic acid
CID 101173913

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid?
The IUPAC name of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid (CID 11550571) is 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid.
What is the SMILES notation for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid?
The canonical SMILES for 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid is C=CCCC(C(=O)O)C1C=CN(C(=O)OC)C=C1.
What is the InChIKey of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid?
The InChIKey is WFCAHGZOMSBOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-5-11(12(15)16)10-6-8-14(9-7-10)13(17)18-2/h3,6-11H,1,4-5H2,2H3,(H,15,16).
What are the key properties of 2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid?
2-(1-methoxycarbonyl-4H-pyridin-4-yl)hex-5-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.38, 5 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)hex-5-enoic acid is sourced from PubChem (CID 11550571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).