but-1-ene;2-methylbut-1-en-3-yne;propane

C12H22 — CID 142912190

IUPACbut-1-ene;2-methylbut-1-en-3-yne;propane
SMILESC#CC(=C)C.C=CCC.CCC
InChIInChI=1S/C5H6.C4H8.C3H8/c1-4-5(2)3;1-3-4-2;1-3-2/h1H,2H2,3H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyFJHQYIRAYKVEDH-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.19
Rot. Bonds1

About but-1-ene;2-methylbut-1-en-3-yne;propane

but-1-ene;2-methylbut-1-en-3-yne;propane (PubChem CID 142912190) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is but-1-ene;2-methylbut-1-en-3-yne;propane.

Molecular Properties

Compound Namebut-1-ene;2-methylbut-1-en-3-yne;propane
PubChem CID142912190
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Namebut-1-ene;2-methylbut-1-en-3-yne;propane
SMILESC#CC(=C)C.C=CCC.CCC
InChIInChI=1S/C5H6.C4H8.C3H8/c1-4-5(2)3;1-3-4-2;1-3-2/h1H,2H2,3H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyFJHQYIRAYKVEDH-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 but-1-ene;2-methylbut-1-en-3-yne;propane?
The IUPAC name of but-1-ene;2-methylbut-1-en-3-yne;propane (CID 142912190) is but-1-ene;2-methylbut-1-en-3-yne;propane.
What is the SMILES notation for but-1-ene;2-methylbut-1-en-3-yne;propane?
The canonical SMILES for but-1-ene;2-methylbut-1-en-3-yne;propane is C#CC(=C)C.C=CCC.CCC.
What is the InChIKey of but-1-ene;2-methylbut-1-en-3-yne;propane?
The InChIKey is FJHQYIRAYKVEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.C4H8.C3H8/c1-4-5(2)3;1-3-4-2;1-3-2/h1H,2H2,3H3;3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of but-1-ene;2-methylbut-1-en-3-yne;propane?
but-1-ene;2-methylbut-1-en-3-yne;propane has a molecular weight of 166.31 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-methylbut-1-en-3-yne;propane is sourced from PubChem (CID 142912190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).