5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

C12H16O2 — CID 15626300

IUPAC5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H16O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeyGOWQABAYVMWZTG-SNAWJCMRSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds2

About 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (PubChem CID 15626300) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
PubChem CID15626300
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H16O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeyGOWQABAYVMWZTG-SNAWJCMRSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
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 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (CID 15626300) is 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is CC(=O)/C=C/C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is GOWQABAYVMWZTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h4-6H,7-8H2,1-3H3/b5-4+.
What are the key properties of 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 15626300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).