9-butan-2-yloxynona-2,4,6-triyne

C13H15O- — CID 18717469

IUPAC9-butan-2-yloxynona-2,4,6-triyne
SMILES[CH2-]C#CC#CC#CCCOC(C)CC
InChIInChI=1S/C13H15O/c1-4-6-7-8-9-10-11-12-14-13(3)5-2/h13H,1,5,11-12H2,2-3H3/q-1
InChIKeyMJVGESKEDLVKIS-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.04
Rot. Bonds4

About 9-butan-2-yloxynona-2,4,6-triyne

9-butan-2-yloxynona-2,4,6-triyne (PubChem CID 18717469) has the molecular formula C13H15O- and a molecular weight of 187.26 g/mol. Its IUPAC name is 9-butan-2-yloxynona-2,4,6-triyne.

Molecular Properties

Compound Name9-butan-2-yloxynona-2,4,6-triyne
PubChem CID18717469
Molecular FormulaC13H15O-
Molecular Weight187.26 g/mol
Exact Mass187.11
IUPAC Name9-butan-2-yloxynona-2,4,6-triyne
SMILES[CH2-]C#CC#CC#CCCOC(C)CC
InChIInChI=1S/C13H15O/c1-4-6-7-8-9-10-11-12-14-13(3)5-2/h13H,1,5,11-12H2,2-3H3/q-1
InChIKeyMJVGESKEDLVKIS-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yloxynona-2,4,6-triyne?
The IUPAC name of 9-butan-2-yloxynona-2,4,6-triyne (CID 18717469) is 9-butan-2-yloxynona-2,4,6-triyne.
What is the SMILES notation for 9-butan-2-yloxynona-2,4,6-triyne?
The canonical SMILES for 9-butan-2-yloxynona-2,4,6-triyne is [CH2-]C#CC#CC#CCCOC(C)CC.
What is the InChIKey of 9-butan-2-yloxynona-2,4,6-triyne?
The InChIKey is MJVGESKEDLVKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O/c1-4-6-7-8-9-10-11-12-14-13(3)5-2/h13H,1,5,11-12H2,2-3H3/q-1.
What are the key properties of 9-butan-2-yloxynona-2,4,6-triyne?
9-butan-2-yloxynona-2,4,6-triyne has a molecular weight of 187.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yloxynona-2,4,6-triyne is sourced from PubChem (CID 18717469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).