9-tert-butylbicyclo[6.1.0]non-4-yne

C13H20 — CID 140749236

IUPAC9-tert-butylbicyclo[6.1.0]non-4-yne
SMILESCC(C)(C)C1C2CCC#CCCC21
InChIInChI=1S/C13H20/c1-13(2,3)12-10-8-6-4-5-7-9-11(10)12/h10-12H,6-9H2,1-3H3
InChIKeyFWEAXVJACDKAHG-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.47
Rot. Bonds

About 9-tert-butylbicyclo[6.1.0]non-4-yne

9-tert-butylbicyclo[6.1.0]non-4-yne (PubChem CID 140749236) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 9-tert-butylbicyclo[6.1.0]non-4-yne.

Molecular Properties

Compound Name9-tert-butylbicyclo[6.1.0]non-4-yne
PubChem CID140749236
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name9-tert-butylbicyclo[6.1.0]non-4-yne
SMILESCC(C)(C)C1C2CCC#CCCC21
InChIInChI=1S/C13H20/c1-13(2,3)12-10-8-6-4-5-7-9-11(10)12/h10-12H,6-9H2,1-3H3
InChIKeyFWEAXVJACDKAHG-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butylbicyclo[6.1.0]non-4-yne?
The IUPAC name of 9-tert-butylbicyclo[6.1.0]non-4-yne (CID 140749236) is 9-tert-butylbicyclo[6.1.0]non-4-yne.
What is the SMILES notation for 9-tert-butylbicyclo[6.1.0]non-4-yne?
The canonical SMILES for 9-tert-butylbicyclo[6.1.0]non-4-yne is CC(C)(C)C1C2CCC#CCCC21.
What is the InChIKey of 9-tert-butylbicyclo[6.1.0]non-4-yne?
The InChIKey is FWEAXVJACDKAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-13(2,3)12-10-8-6-4-5-7-9-11(10)12/h10-12H,6-9H2,1-3H3.
What are the key properties of 9-tert-butylbicyclo[6.1.0]non-4-yne?
9-tert-butylbicyclo[6.1.0]non-4-yne has a molecular weight of 176.30 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylbicyclo[6.1.0]non-4-yne is sourced from PubChem (CID 140749236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).