propane;prop-1-yne

C6H12 — CID 22274894

IUPACpropane;prop-1-yne
SMILESC#CC.CCC
InChIInChI=1S/C3H8.C3H4/c2*1-3-2/h3H2,1-2H3;1H,2H3
InChIKeyLRLCGYFXWGGZKV-UHFFFAOYSA-N
MW84.16 g/mol
LogP2.06
Rot. Bonds

About propane;prop-1-yne

propane;prop-1-yne (PubChem CID 22274894) has the molecular formula C6H12 and a molecular weight of 84.16 g/mol. Its IUPAC name is propane;prop-1-yne.

Molecular Properties

Compound Namepropane;prop-1-yne
PubChem CID22274894
Molecular FormulaC6H12
Molecular Weight84.16 g/mol
Exact Mass84.09
IUPAC Namepropane;prop-1-yne
SMILESC#CC.CCC
InChIInChI=1S/C3H8.C3H4/c2*1-3-2/h3H2,1-2H3;1H,2H3
InChIKeyLRLCGYFXWGGZKV-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.16
LogP ≤ 52.06
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 propane;prop-1-yne?
The IUPAC name of propane;prop-1-yne (CID 22274894) is propane;prop-1-yne.
What is the SMILES notation for propane;prop-1-yne?
The canonical SMILES for propane;prop-1-yne is C#CC.CCC.
What is the InChIKey of propane;prop-1-yne?
The InChIKey is LRLCGYFXWGGZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8.C3H4/c2*1-3-2/h3H2,1-2H3;1H,2H3.
What are the key properties of propane;prop-1-yne?
propane;prop-1-yne has a molecular weight of 84.16 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for propane;prop-1-yne is sourced from PubChem (CID 22274894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).