pent-4-enal

C5H8O — CID 16418

IUPACpent-4-enal
SMILESC=CCCC=O
InChIInChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChIKeyQUMSUJWRUHPEEJ-UHFFFAOYSA-N
MW84.12 g/mol
LogP1.15
Rot. Bonds3

About pent-4-enal

pent-4-enal (PubChem CID 16418) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is pent-4-enal.

Molecular Properties

Compound Namepent-4-enal
PubChem CID16418
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Namepent-4-enal
SMILESC=CCCC=O
InChIInChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChIKeyQUMSUJWRUHPEEJ-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Heptenal, (4Z)-
CID 5362814
trans-4-Hexenal
CID 5283308
Hept-4-enal
CID 71590
4-Hexenal, (4Z)-
CID 11094547
2-Methylpent-4-enal
CID 521355
4-Heptenal, (4E)-
CID 5283318
5-Hexenal
CID 69817
6-Heptenal
CID 5283320
Hex-4-enal
CID 164930
3-Butenal
CID 123248
3-Methyl-4-pentenal
CID 15683
4,5-Hexadienal
CID 5283309

Frequently Asked Questions

What is the IUPAC name of pent-4-enal?
The IUPAC name of pent-4-enal (CID 16418) is pent-4-enal.
What is the SMILES notation for pent-4-enal?
The canonical SMILES for pent-4-enal is C=CCCC=O.
What is the InChIKey of pent-4-enal?
The InChIKey is QUMSUJWRUHPEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2.
What are the key properties of pent-4-enal?
pent-4-enal has a molecular weight of 84.12 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enal is sourced from PubChem (CID 16418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).