2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne

C23H25NO — CID 167299439

IUPAC2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
SMILESC=CCCCCCCCON1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H25NO/c1-2-3-4-5-6-7-12-19-25-24-22-15-10-8-13-20(22)17-18-21-14-9-11-16-23(21)24/h2,8-11,13-16H,1,3-7,12,19H2
InChIKeyGSGXJXXTNFNXNT-UHFFFAOYSA-N
MW331.46 g/mol
LogP6.00
Rot. Bonds9

About 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne

2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne (PubChem CID 167299439) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne.

Molecular Properties

Compound Name2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
PubChem CID167299439
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
SMILESC=CCCCCCCCON1c2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H25NO/c1-2-3-4-5-6-7-12-19-25-24-22-15-10-8-13-20(22)17-18-21-14-9-11-16-23(21)24/h2,8-11,13-16H,1,3-7,12,19H2
InChIKeyGSGXJXXTNFNXNT-UHFFFAOYSA-N
XLogP6.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The IUPAC name of 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne (CID 167299439) is 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne.
What is the SMILES notation for 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The canonical SMILES for 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne is C=CCCCCCCCON1c2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
The InChIKey is GSGXJXXTNFNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-2-3-4-5-6-7-12-19-25-24-22-15-10-8-13-20(22)17-18-21-14-9-11-16-23(21)24/h2,8-11,13-16H,1,3-7,12,19H2.
What are the key properties of 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne?
2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne has a molecular weight of 331.46 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-non-8-enoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne is sourced from PubChem (CID 167299439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).