(E)-3-methyl-4-oxopent-2-enal

C6H8O2 — CID 6064266

IUPAC(E)-3-methyl-4-oxopent-2-enal
SMILESCC(=O)/C(C)=C/C=O
InChIInChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+
InChIKeyPEBMIJGMJUFNQE-HWKANZROSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds2

About (E)-3-methyl-4-oxopent-2-enal

(E)-3-methyl-4-oxopent-2-enal (PubChem CID 6064266) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (E)-3-methyl-4-oxopent-2-enal.

Molecular Properties

Compound Name(E)-3-methyl-4-oxopent-2-enal
PubChem CID6064266
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(E)-3-methyl-4-oxopent-2-enal
SMILESCC(=O)/C(C)=C/C=O
InChIInChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+
InChIKeyPEBMIJGMJUFNQE-HWKANZROSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxopent-2-enal?
The IUPAC name of (E)-3-methyl-4-oxopent-2-enal (CID 6064266) is (E)-3-methyl-4-oxopent-2-enal.
What is the SMILES notation for (E)-3-methyl-4-oxopent-2-enal?
The canonical SMILES for (E)-3-methyl-4-oxopent-2-enal is CC(=O)/C(C)=C/C=O.
What is the InChIKey of (E)-3-methyl-4-oxopent-2-enal?
The InChIKey is PEBMIJGMJUFNQE-HWKANZROSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+.
What are the key properties of (E)-3-methyl-4-oxopent-2-enal?
(E)-3-methyl-4-oxopent-2-enal has a molecular weight of 112.13 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxopent-2-enal is sourced from PubChem (CID 6064266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).