6-azaniumylhex-1-en-2-olate

C6H13NO — CID 172767607

IUPAC6-azaniumylhex-1-en-2-olate
SMILESC=C([O-])CCCC[NH3+]
InChIInChI=1S/C6H13NO/c1-6(8)4-2-3-5-7/h8H,1-5,7H2
InChIKeyOQQLVMITMHXJDR-UHFFFAOYSA-N
MW115.18 g/mol
LogP-0.73
Rot. Bonds4

About 6-azaniumylhex-1-en-2-olate

6-azaniumylhex-1-en-2-olate (PubChem CID 172767607) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 6-azaniumylhex-1-en-2-olate.

Molecular Properties

Compound Name6-azaniumylhex-1-en-2-olate
PubChem CID172767607
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name6-azaniumylhex-1-en-2-olate
SMILESC=C([O-])CCCC[NH3+]
InChIInChI=1S/C6H13NO/c1-6(8)4-2-3-5-7/h8H,1-5,7H2
InChIKeyOQQLVMITMHXJDR-UHFFFAOYSA-N
XLogP-0.73
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azaniumylhex-1-en-2-olate?
The IUPAC name of 6-azaniumylhex-1-en-2-olate (CID 172767607) is 6-azaniumylhex-1-en-2-olate.
What is the SMILES notation for 6-azaniumylhex-1-en-2-olate?
The canonical SMILES for 6-azaniumylhex-1-en-2-olate is C=C([O-])CCCC[NH3+].
What is the InChIKey of 6-azaniumylhex-1-en-2-olate?
The InChIKey is OQQLVMITMHXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(8)4-2-3-5-7/h8H,1-5,7H2.
What are the key properties of 6-azaniumylhex-1-en-2-olate?
6-azaniumylhex-1-en-2-olate has a molecular weight of 115.18 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhex-1-en-2-olate is sourced from PubChem (CID 172767607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).