penta-1,4-diene

C5H8 — CID 11587

IUPACpenta-1,4-diene
SMILESC=CCC=C
InChIInChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
InChIKeyQYZLKGVUSQXAMU-UHFFFAOYSA-N
MW68.12 g/mol
LogP1.75
Rot. Bonds2

About penta-1,4-diene

penta-1,4-diene (PubChem CID 11587) has the molecular formula C5H8 and a molecular weight of 68.12 g/mol. Its IUPAC name is penta-1,4-diene.

Molecular Properties

Compound Namepenta-1,4-diene
PubChem CID11587
Molecular FormulaC5H8
Molecular Weight68.12 g/mol
Exact Mass68.06
IUPAC Namepenta-1,4-diene
SMILESC=CCC=C
InChIInChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
InChIKeyQYZLKGVUSQXAMU-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Pentene
CID 8004
1-Butene
CID 7844
1,5-Hexadiene
CID 11598
1,6-Heptadiene
CID 16968
3-Ethenyl-1,4-pentadiene
CID 141289
1,2,5-Hexatriene
CID 145521
1,4-Pentadien-3-yl radical
CID 139746
But-3-en-1-yl radical
CID 137455
But-1-ene--ethene (1/1)
CID 161478
But-1-ene--prop-1-ene (1/1)
CID 168862
Lithium, 3-butenyl-
CID 11073335
Zinc, di-3-butenyl-
CID 543189

Frequently Asked Questions

What is the IUPAC name of penta-1,4-diene?
The IUPAC name of penta-1,4-diene (CID 11587) is penta-1,4-diene.
What is the SMILES notation for penta-1,4-diene?
The canonical SMILES for penta-1,4-diene is C=CCC=C.
What is the InChIKey of penta-1,4-diene?
The InChIKey is QYZLKGVUSQXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2.
What are the key properties of penta-1,4-diene?
penta-1,4-diene has a molecular weight of 68.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene is sourced from PubChem (CID 11587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).