3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one

C17H26O2 — CID 14576583

IUPAC3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C17H26O2/c1-5-19-15-10-13(9-14(18)11-15)16-12(2)7-6-8-17(16,3)4/h7,11,13,16H,5-6,8-10H2,1-4H3
InChIKeyIEIFFZFABAYLAZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one

3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one (PubChem CID 14576583) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
PubChem CID14576583
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1
InChIInChI=1S/C17H26O2/c1-5-19-15-10-13(9-14(18)11-15)16-12(2)7-6-8-17(16,3)4/h7,11,13,16H,5-6,8-10H2,1-4H3
InChIKeyIEIFFZFABAYLAZ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one (CID 14576583) is 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one is CCOC1=CC(=O)CC(C2C(C)=CCCC2(C)C)C1.
What is the InChIKey of 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
The InChIKey is IEIFFZFABAYLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-19-15-10-13(9-14(18)11-15)16-12(2)7-6-8-17(16,3)4/h7,11,13,16H,5-6,8-10H2,1-4H3.
What are the key properties of 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one?
3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 14576583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).