ethene;(E)-2-(1-hydroxyethenyl)but-2-enal

C8H12O2 — CID 178007347

IUPACethene;(E)-2-(1-hydroxyethenyl)but-2-enal
SMILESC=C.C=C(O)/C(C=O)=C\C
InChIInChI=1S/C6H8O2.C2H4/c1-3-6(4-7)5(2)8;1-2/h3-4,8H,2H2,1H3;1-2H2/b6-3-;
InChIKeyJSDVOPZWQMYYOD-AQPBACSKSA-N
MW140.18 g/mol
LogP2.01
Rot. Bonds2

About ethene;(E)-2-(1-hydroxyethenyl)but-2-enal

ethene;(E)-2-(1-hydroxyethenyl)but-2-enal (PubChem CID 178007347) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethene;(E)-2-(1-hydroxyethenyl)but-2-enal.

Molecular Properties

Compound Nameethene;(E)-2-(1-hydroxyethenyl)but-2-enal
PubChem CID178007347
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethene;(E)-2-(1-hydroxyethenyl)but-2-enal
SMILESC=C.C=C(O)/C(C=O)=C\C
InChIInChI=1S/C6H8O2.C2H4/c1-3-6(4-7)5(2)8;1-2/h3-4,8H,2H2,1H3;1-2H2/b6-3-;
InChIKeyJSDVOPZWQMYYOD-AQPBACSKSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethene;(E)-2-(1-hydroxyethenyl)but-2-enal?
The IUPAC name of ethene;(E)-2-(1-hydroxyethenyl)but-2-enal (CID 178007347) is ethene;(E)-2-(1-hydroxyethenyl)but-2-enal.
What is the SMILES notation for ethene;(E)-2-(1-hydroxyethenyl)but-2-enal?
The canonical SMILES for ethene;(E)-2-(1-hydroxyethenyl)but-2-enal is C=C.C=C(O)/C(C=O)=C\C.
What is the InChIKey of ethene;(E)-2-(1-hydroxyethenyl)but-2-enal?
The InChIKey is JSDVOPZWQMYYOD-AQPBACSKSA-N. The full InChI is InChI=1S/C6H8O2.C2H4/c1-3-6(4-7)5(2)8;1-2/h3-4,8H,2H2,1H3;1-2H2/b6-3-;.
What are the key properties of ethene;(E)-2-(1-hydroxyethenyl)but-2-enal?
ethene;(E)-2-(1-hydroxyethenyl)but-2-enal has a molecular weight of 140.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(E)-2-(1-hydroxyethenyl)but-2-enal is sourced from PubChem (CID 178007347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).