(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal

C9H10O2 — CID 145493833

IUPAC(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal
SMILESC=C/C(C=O)=C\C(=C)C(C)=O
InChIInChI=1S/C9H10O2/c1-4-9(6-10)5-7(2)8(3)11/h4-6H,1-2H2,3H3/b9-5+
InChIKeyGKMXIVXIOIMULF-WEVVVXLNSA-N
MW150.18 g/mol
LogP1.44
Rot. Bonds4

About (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal

(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal (PubChem CID 145493833) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal.

Molecular Properties

Compound Name(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal
PubChem CID145493833
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal
SMILESC=C/C(C=O)=C\C(=C)C(C)=O
InChIInChI=1S/C9H10O2/c1-4-9(6-10)5-7(2)8(3)11/h4-6H,1-2H2,3H3/b9-5+
InChIKeyGKMXIVXIOIMULF-WEVVVXLNSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal?
The IUPAC name of (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal (CID 145493833) is (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal.
What is the SMILES notation for (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal?
The canonical SMILES for (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal is C=C/C(C=O)=C\C(=C)C(C)=O.
What is the InChIKey of (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal?
The InChIKey is GKMXIVXIOIMULF-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H10O2/c1-4-9(6-10)5-7(2)8(3)11/h4-6H,1-2H2,3H3/b9-5+.
What are the key properties of (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal?
(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal has a molecular weight of 150.18 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-methylidene-5-oxohex-2-enal is sourced from PubChem (CID 145493833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).