1-but-3-yn-2-yl-2-methylcyclopropane

C8H12 — CID 123816919

IUPAC1-but-3-yn-2-yl-2-methylcyclopropane
SMILESC#CC(C)C1CC1C
InChIInChI=1S/C8H12/c1-4-6(2)8-5-7(8)3/h1,6-8H,5H2,2-3H3
InChIKeyCEJLKJQPGUDPAZ-UHFFFAOYSA-N
MW108.18 g/mol
LogP1.91
Rot. Bonds1

About 1-but-3-yn-2-yl-2-methylcyclopropane

1-but-3-yn-2-yl-2-methylcyclopropane (PubChem CID 123816919) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-2-methylcyclopropane.

Molecular Properties

Compound Name1-but-3-yn-2-yl-2-methylcyclopropane
PubChem CID123816919
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-but-3-yn-2-yl-2-methylcyclopropane
SMILESC#CC(C)C1CC1C
InChIInChI=1S/C8H12/c1-4-6(2)8-5-7(8)3/h1,6-8H,5H2,2-3H3
InChIKeyCEJLKJQPGUDPAZ-UHFFFAOYSA-N
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 51.91
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 1-but-3-yn-2-yl-2-methylcyclopropane?
The IUPAC name of 1-but-3-yn-2-yl-2-methylcyclopropane (CID 123816919) is 1-but-3-yn-2-yl-2-methylcyclopropane.
What is the SMILES notation for 1-but-3-yn-2-yl-2-methylcyclopropane?
The canonical SMILES for 1-but-3-yn-2-yl-2-methylcyclopropane is C#CC(C)C1CC1C.
What is the InChIKey of 1-but-3-yn-2-yl-2-methylcyclopropane?
The InChIKey is CEJLKJQPGUDPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6(2)8-5-7(8)3/h1,6-8H,5H2,2-3H3.
What are the key properties of 1-but-3-yn-2-yl-2-methylcyclopropane?
1-but-3-yn-2-yl-2-methylcyclopropane has a molecular weight of 108.18 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-2-methylcyclopropane is sourced from PubChem (CID 123816919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).