2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione

C12H18O2 — CID 89184950

IUPAC2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC(C)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-5-8(2)11-9(13)6-12(3,4)7-10(11)14/h5-7H2,1-4H3
InChIKeyQDLSGPFEXOYMAA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds1

About 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione

2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 89184950) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
PubChem CID89184950
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC(C)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O2/c1-5-8(2)11-9(13)6-12(3,4)7-10(11)14/h5-7H2,1-4H3
InChIKeyQDLSGPFEXOYMAA-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione (CID 89184950) is 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione is CCC(C)=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QDLSGPFEXOYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8(2)11-9(13)6-12(3,4)7-10(11)14/h5-7H2,1-4H3.
What are the key properties of 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione?
2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 89184950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).