ethene;prop-2-enal

C5H8O — CID 159863612

IUPACethene;prop-2-enal
SMILESC=C.C=CC=O
InChIInChI=1S/C3H4O.C2H4/c1-2-3-4;1-2/h2-3H,1H2;1-2H2
InChIKeyNRLLCJRKBYLHQR-UHFFFAOYSA-N
MW84.12 g/mol
LogP1.17
Rot. Bonds1

About ethene;prop-2-enal

ethene;prop-2-enal (PubChem CID 159863612) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is ethene;prop-2-enal.

Molecular Properties

Compound Nameethene;prop-2-enal
PubChem CID159863612
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Nameethene;prop-2-enal
SMILESC=C.C=CC=O
InChIInChI=1S/C3H4O.C2H4/c1-2-3-4;1-2/h2-3H,1H2;1-2H2
InChIKeyNRLLCJRKBYLHQR-UHFFFAOYSA-N
XLogP1.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;prop-2-enal?
The IUPAC name of ethene;prop-2-enal (CID 159863612) is ethene;prop-2-enal.
What is the SMILES notation for ethene;prop-2-enal?
The canonical SMILES for ethene;prop-2-enal is C=C.C=CC=O.
What is the InChIKey of ethene;prop-2-enal?
The InChIKey is NRLLCJRKBYLHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.C2H4/c1-2-3-4;1-2/h2-3H,1H2;1-2H2.
What are the key properties of ethene;prop-2-enal?
ethene;prop-2-enal has a molecular weight of 84.12 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;prop-2-enal is sourced from PubChem (CID 159863612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).