3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one

C12H18O — CID 89079263

IUPAC3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one
SMILESC=CC1=C(C)C(=O)C(C)CC1(C)C
InChIInChI=1S/C12H18O/c1-6-10-9(3)11(13)8(2)7-12(10,4)5/h6,8H,1,7H2,2-5H3
InChIKeyIRQFKULEEXHVQD-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds1

About 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one

3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one (PubChem CID 89079263) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one
PubChem CID89079263
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one
SMILESC=CC1=C(C)C(=O)C(C)CC1(C)C
InChIInChI=1S/C12H18O/c1-6-10-9(3)11(13)8(2)7-12(10,4)5/h6,8H,1,7H2,2-5H3
InChIKeyIRQFKULEEXHVQD-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The IUPAC name of 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one (CID 89079263) is 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one is C=CC1=C(C)C(=O)C(C)CC1(C)C.
What is the InChIKey of 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one?
The InChIKey is IRQFKULEEXHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-6-10-9(3)11(13)8(2)7-12(10,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one?
3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 89079263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).