acetaldehyde;buta-1,3-diene

C6H10O — CID 157419668

IUPACacetaldehyde;buta-1,3-diene
SMILESC=CC=C.CC=O
InChIInChI=1S/C4H6.C2H4O/c1-3-4-2;1-2-3/h3-4H,1-2H2;2H,1H3
InChIKeyBPGJIFBQIQCJEM-UHFFFAOYSA-N
MW98.15 g/mol
LogP1.56
Rot. Bonds1

About acetaldehyde;buta-1,3-diene

acetaldehyde;buta-1,3-diene (PubChem CID 157419668) has the molecular formula C6H10O and a molecular weight of 98.15 g/mol. Its IUPAC name is acetaldehyde;buta-1,3-diene.

Molecular Properties

Compound Nameacetaldehyde;buta-1,3-diene
PubChem CID157419668
Molecular FormulaC6H10O
Molecular Weight98.15 g/mol
Exact Mass98.07
IUPAC Nameacetaldehyde;buta-1,3-diene
SMILESC=CC=C.CC=O
InChIInChI=1S/C4H6.C2H4O/c1-3-4-2;1-2-3/h3-4H,1-2H2;2H,1H3
InChIKeyBPGJIFBQIQCJEM-UHFFFAOYSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;prop-1-ene
CID 157049777
acetaldehyde;formaldehyde
CID 162213164
acetaldehyde
CID 158130567
acetaldehyde;carbon dioxide;prop-1-ene
CID 88717372
acetaldehyde;bismuthane
CID 173068240
acetaldehyde;azane
CID 158638397
acetaldehyde;stibane
CID 173001465
buta-1,3-diene;molecular oxygen
CID 141321384
acetaldehyde;germane
CID 173117793
acetaldehyde;gold
CID 173056569
acetaldehyde;manganese
CID 172998417
acetaldehyde;ethane;ethene;(3Z)-penta-1,3-diene
CID 143978437

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;buta-1,3-diene?
The IUPAC name of acetaldehyde;buta-1,3-diene (CID 157419668) is acetaldehyde;buta-1,3-diene.
What is the SMILES notation for acetaldehyde;buta-1,3-diene?
The canonical SMILES for acetaldehyde;buta-1,3-diene is C=CC=C.CC=O.
What is the InChIKey of acetaldehyde;buta-1,3-diene?
The InChIKey is BPGJIFBQIQCJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C2H4O/c1-3-4-2;1-2-3/h3-4H,1-2H2;2H,1H3.
What are the key properties of acetaldehyde;buta-1,3-diene?
acetaldehyde;buta-1,3-diene has a molecular weight of 98.15 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;buta-1,3-diene is sourced from PubChem (CID 157419668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).