carbon dioxide;prop-1-yne

C4H4O2 — CID 161111477

IUPACcarbon dioxide;prop-1-yne
SMILESC#CC.O=C=O
InChIInChI=1S/C3H4.CO2/c1-3-2;2-1-3/h1H,2H3;
InChIKeyUJTBHEUXMWMVRE-UHFFFAOYSA-N
MW84.07 g/mol
LogP0.06
Rot. Bonds

About carbon dioxide;prop-1-yne

carbon dioxide;prop-1-yne (PubChem CID 161111477) has the molecular formula C4H4O2 and a molecular weight of 84.07 g/mol. Its IUPAC name is carbon dioxide;prop-1-yne.

Molecular Properties

Compound Namecarbon dioxide;prop-1-yne
PubChem CID161111477
Molecular FormulaC4H4O2
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Namecarbon dioxide;prop-1-yne
SMILESC#CC.O=C=O
InChIInChI=1S/C3H4.CO2/c1-3-2;2-1-3/h1H,2H3;
InChIKeyUJTBHEUXMWMVRE-UHFFFAOYSA-N
XLogP0.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;prop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;prop-1-yne?
The IUPAC name of carbon dioxide;prop-1-yne (CID 161111477) is carbon dioxide;prop-1-yne.
What is the SMILES notation for carbon dioxide;prop-1-yne?
The canonical SMILES for carbon dioxide;prop-1-yne is C#CC.O=C=O.
What is the InChIKey of carbon dioxide;prop-1-yne?
The InChIKey is UJTBHEUXMWMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4.CO2/c1-3-2;2-1-3/h1H,2H3;.
What are the key properties of carbon dioxide;prop-1-yne?
carbon dioxide;prop-1-yne has a molecular weight of 84.07 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;prop-1-yne is sourced from PubChem (CID 161111477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).