3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

C10H12O2 — CID 11182797

IUPAC3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C10H12O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h5-7H,2-4H2,1H3/b6-5+
InChIKeyUYFZPJMERGRJDL-AATRIKPKSA-N
MW164.20 g/mol
LogP1.81
Rot. Bonds2

About 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (PubChem CID 11182797) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
PubChem CID11182797
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C10H12O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h5-7H,2-4H2,1H3/b6-5+
InChIKeyUYFZPJMERGRJDL-AATRIKPKSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (CID 11182797) is 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is CC(=O)/C=C/C1=CC(=O)CCC1.
What is the InChIKey of 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is UYFZPJMERGRJDL-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h5-7H,2-4H2,1H3/b6-5+.
What are the key properties of 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11182797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).