6-azaniumyl-7-hydroxynon-8-en-3-ynoate

C9H13NO3 — CID 169196305

IUPAC6-azaniumyl-7-hydroxynon-8-en-3-ynoate
SMILESC=CC(O)C([NH3+])CC#CCC(=O)[O-]
InChIInChI=1S/C9H13NO3/c1-2-8(11)7(10)5-3-4-6-9(12)13/h2,7-8,11H,1,5-6,10H2,(H,12,13)
InChIKeyPZWQCKXHEXTBOS-UHFFFAOYSA-N
MW183.21 g/mol
LogP-2.32
Rot. Bonds4

About 6-azaniumyl-7-hydroxynon-8-en-3-ynoate

6-azaniumyl-7-hydroxynon-8-en-3-ynoate (PubChem CID 169196305) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-azaniumyl-7-hydroxynon-8-en-3-ynoate.

Molecular Properties

Compound Name6-azaniumyl-7-hydroxynon-8-en-3-ynoate
PubChem CID169196305
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name6-azaniumyl-7-hydroxynon-8-en-3-ynoate
SMILESC=CC(O)C([NH3+])CC#CCC(=O)[O-]
InChIInChI=1S/C9H13NO3/c1-2-8(11)7(10)5-3-4-6-9(12)13/h2,7-8,11H,1,5-6,10H2,(H,12,13)
InChIKeyPZWQCKXHEXTBOS-UHFFFAOYSA-N
XLogP-2.32
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-azaniumyl-7-hydroxynon-8-en-3-ynoate?
The IUPAC name of 6-azaniumyl-7-hydroxynon-8-en-3-ynoate (CID 169196305) is 6-azaniumyl-7-hydroxynon-8-en-3-ynoate.
What is the SMILES notation for 6-azaniumyl-7-hydroxynon-8-en-3-ynoate?
The canonical SMILES for 6-azaniumyl-7-hydroxynon-8-en-3-ynoate is C=CC(O)C([NH3+])CC#CCC(=O)[O-].
What is the InChIKey of 6-azaniumyl-7-hydroxynon-8-en-3-ynoate?
The InChIKey is PZWQCKXHEXTBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-8(11)7(10)5-3-4-6-9(12)13/h2,7-8,11H,1,5-6,10H2,(H,12,13).
What are the key properties of 6-azaniumyl-7-hydroxynon-8-en-3-ynoate?
6-azaniumyl-7-hydroxynon-8-en-3-ynoate has a molecular weight of 183.21 g/mol, XLogP of -2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumyl-7-hydroxynon-8-en-3-ynoate is sourced from PubChem (CID 169196305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).