3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one

C12H20O2 — CID 15628769

IUPAC3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-5-9(2)14-11-6-10(13)7-12(3,4)8-11/h6,9H,5,7-8H2,1-4H3
InChIKeyGJVMZQLHRVTJOX-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one

3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 15628769) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID15628769
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-5-9(2)14-11-6-10(13)7-12(3,4)8-11/h6,9H,5,7-8H2,1-4H3
InChIKeyGJVMZQLHRVTJOX-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one (CID 15628769) is 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one is CCC(C)OC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is GJVMZQLHRVTJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-9(2)14-11-6-10(13)7-12(3,4)8-11/h6,9H,5,7-8H2,1-4H3.
What are the key properties of 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one?
3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 15628769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).