4-azaniumylhex-5-enoate

C6H11NO2 — CID 25202592

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IUPAC4-azaniumylhex-5-enoate
SMILESC=CC([NH3+])CCC(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChIKeyPJDFLNIOAUIZSL-UHFFFAOYSA-N
MW129.16 g/mol
LogP-1.69
Rot. Bonds4

About 4-azaniumylhex-5-enoate

4-azaniumylhex-5-enoate (PubChem CID 25202592) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-azaniumylhex-5-enoate.

Molecular Properties

Compound Name4-azaniumylhex-5-enoate
PubChem CID25202592
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-azaniumylhex-5-enoate
SMILESC=CC([NH3+])CCC(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChIKeyPJDFLNIOAUIZSL-UHFFFAOYSA-N
XLogP-1.69
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azaniumylhex-5-enoate?
The IUPAC name of 4-azaniumylhex-5-enoate (CID 25202592) is 4-azaniumylhex-5-enoate.
What is the SMILES notation for 4-azaniumylhex-5-enoate?
The canonical SMILES for 4-azaniumylhex-5-enoate is C=CC([NH3+])CCC(=O)[O-].
What is the InChIKey of 4-azaniumylhex-5-enoate?
The InChIKey is PJDFLNIOAUIZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9).
What are the key properties of 4-azaniumylhex-5-enoate?
4-azaniumylhex-5-enoate has a molecular weight of 129.16 g/mol, XLogP of -1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylhex-5-enoate is sourced from PubChem (CID 25202592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).