pent-2-enal

C5H8O — CID 12993

IUPACpent-2-enal
SMILESCCC=CC=O
InChIInChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3
InChIKeyDTCCTIQRPGSLPT-UHFFFAOYSA-N
MW84.12 g/mol
LogP1.15
Rot. Bonds2

About pent-2-enal

pent-2-enal (PubChem CID 12993) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is pent-2-enal.

Molecular Properties

Compound Namepent-2-enal
PubChem CID12993
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Namepent-2-enal
SMILESCCC=CC=O
InChIInChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3
InChIKeyDTCCTIQRPGSLPT-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-2-Hexenal
CID 5281168
2-Heptenal
CID 5283316
(E)-2-Octenal
CID 5283324
(E)-2-Pentenal
CID 5364752
(2Z,4E)-Nona-2,4-Dienal
CID 6428555
Oct-2-enal
CID 16900
trans-2,cis-6-Nonadienal
CID 643731
(Z)-2-Octenal
CID 6427080
(Z)-3-Hexenal
CID 643941
2,4-Heptadienal
CID 5283321
Hexenal
CID 10460
2,4-Octadienal, (2E,4E)-
CID 5283329

Frequently Asked Questions

What is the IUPAC name of pent-2-enal?
The IUPAC name of pent-2-enal (CID 12993) is pent-2-enal.
What is the SMILES notation for pent-2-enal?
The canonical SMILES for pent-2-enal is CCC=CC=O.
What is the InChIKey of pent-2-enal?
The InChIKey is DTCCTIQRPGSLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3.
What are the key properties of pent-2-enal?
pent-2-enal has a molecular weight of 84.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enal is sourced from PubChem (CID 12993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).