3-methyl-3-propylcyclobutyne

C8H12 — CID 123511563

IUPAC3-methyl-3-propylcyclobutyne
SMILESCCCC1(C)C#CC1
InChIInChI=1S/C8H12/c1-3-5-8(2)6-4-7-8/h3,5-6H2,1-2H3
InChIKeyAAGPQOPTXKLNHC-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.20
Rot. Bonds2

About 3-methyl-3-propylcyclobutyne

3-methyl-3-propylcyclobutyne (PubChem CID 123511563) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-methyl-3-propylcyclobutyne.

Molecular Properties

Compound Name3-methyl-3-propylcyclobutyne
PubChem CID123511563
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-methyl-3-propylcyclobutyne
SMILESCCCC1(C)C#CC1
InChIInChI=1S/C8H12/c1-3-5-8(2)6-4-7-8/h3,5-6H2,1-2H3
InChIKeyAAGPQOPTXKLNHC-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.20
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 3-methyl-3-propylcyclobutyne?
The IUPAC name of 3-methyl-3-propylcyclobutyne (CID 123511563) is 3-methyl-3-propylcyclobutyne.
What is the SMILES notation for 3-methyl-3-propylcyclobutyne?
The canonical SMILES for 3-methyl-3-propylcyclobutyne is CCCC1(C)C#CC1.
What is the InChIKey of 3-methyl-3-propylcyclobutyne?
The InChIKey is AAGPQOPTXKLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-5-8(2)6-4-7-8/h3,5-6H2,1-2H3.
What are the key properties of 3-methyl-3-propylcyclobutyne?
3-methyl-3-propylcyclobutyne has a molecular weight of 108.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propylcyclobutyne is sourced from PubChem (CID 123511563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).