3-hydroperoxyprop-1-yne

C3H4O2 — CID 19842358

About 3-hydroperoxyprop-1-yne

3-hydroperoxyprop-1-yne (PubChem CID 19842358) has the molecular formula C3H4O2 and a molecular weight of 72.06 g/mol. Its IUPAC name is 3-hydroperoxyprop-1-yne.

Molecular Properties

• Compound Name: 3-hydroperoxyprop-1-yne
• PubChem CID: 19842358
• Molecular Formula: C3H4O2
• Molecular Weight: 72.06 g/mol
• Exact Mass: 72.02
• IUPAC Name: 3-hydroperoxyprop-1-yne
• SMILES: C#CCOO
• InChI: InChI=1S/C3H4O2/c1-2-3-5-4/h1,4H,3H2
• InChIKey: MLMWEBWZFDJRKJ-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 5
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	72.06
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxyprop-1-yne?

The IUPAC name of 3-hydroperoxyprop-1-yne (CID 19842358) is 3-hydroperoxyprop-1-yne.

What is the SMILES notation for 3-hydroperoxyprop-1-yne?

The canonical SMILES for 3-hydroperoxyprop-1-yne is C#CCOO.

What is the InChIKey of 3-hydroperoxyprop-1-yne?

The InChIKey is MLMWEBWZFDJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2/c1-2-3-5-4/h1,4H,3H2.

What are the key properties of 3-hydroperoxyprop-1-yne?

3-hydroperoxyprop-1-yne has a molecular weight of 72.06 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroperoxyprop-1-yne is sourced from PubChem (CID 19842358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).