3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one

C12H18O2 — CID 12769013

IUPAC3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(OCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-5-14-9(2)10-6-11(13)8-12(3,4)7-10/h6H,2,5,7-8H2,1,3-4H3
InChIKeyBIVNIDHVKLPDSE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one

3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 12769013) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID12769013
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC=C(OCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-5-14-9(2)10-6-11(13)8-12(3,4)7-10/h6H,2,5,7-8H2,1,3-4H3
InChIKeyBIVNIDHVKLPDSE-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one (CID 12769013) is 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one is C=C(OCC)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BIVNIDHVKLPDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-14-9(2)10-6-11(13)8-12(3,4)7-10/h6H,2,5,7-8H2,1,3-4H3.
What are the key properties of 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 12769013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).