butanal;carbon dioxide

C5H8O3 — CID 91446908

IUPACbutanal;carbon dioxide
SMILESCCCC=O.O=C=O
InChIInChI=1S/C4H8O.CO2/c1-2-3-4-5;2-1-3/h4H,2-3H2,1H3;
InChIKeyKIYVULWSUVAAAC-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.40
Rot. Bonds2

About butanal;carbon dioxide

butanal;carbon dioxide (PubChem CID 91446908) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is butanal;carbon dioxide.

Molecular Properties

Compound Namebutanal;carbon dioxide
PubChem CID91446908
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namebutanal;carbon dioxide
SMILESCCCC=O.O=C=O
InChIInChI=1S/C4H8O.CO2/c1-2-3-4-5;2-1-3/h4H,2-3H2,1H3;
InChIKeyKIYVULWSUVAAAC-UHFFFAOYSA-N
XLogP0.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butanal;hydrate;hydrofluoride
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butanal;pentanedial
CID 87991120
butanal;propanal;propane
CID 88619046
butanal;trichloroalumane
CID 174957619
butanal;N,N-dibutylbutan-1-amine
CID 174791584
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CID 173131916

Frequently Asked Questions

What is the IUPAC name of butanal;carbon dioxide?
The IUPAC name of butanal;carbon dioxide (CID 91446908) is butanal;carbon dioxide.
What is the SMILES notation for butanal;carbon dioxide?
The canonical SMILES for butanal;carbon dioxide is CCCC=O.O=C=O.
What is the InChIKey of butanal;carbon dioxide?
The InChIKey is KIYVULWSUVAAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CO2/c1-2-3-4-5;2-1-3/h4H,2-3H2,1H3;.
What are the key properties of butanal;carbon dioxide?
butanal;carbon dioxide has a molecular weight of 116.12 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;carbon dioxide is sourced from PubChem (CID 91446908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).