3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one

C16H22O4 — CID 24952443

IUPAC3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C2CCC(OCC)=CC2=O)CC1
InChIInChI=1S/C16H22O4/c1-3-19-11-5-7-13(15(17)9-11)14-8-6-12(20-4-2)10-16(14)18/h9-10,13-14H,3-8H2,1-2H3
InChIKeyHXHDPKWLPMYRGY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds5

About 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one

3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one (PubChem CID 24952443) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one
PubChem CID24952443
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C2CCC(OCC)=CC2=O)CC1
InChIInChI=1S/C16H22O4/c1-3-19-11-5-7-13(15(17)9-11)14-8-6-12(20-4-2)10-16(14)18/h9-10,13-14H,3-8H2,1-2H3
InChIKeyHXHDPKWLPMYRGY-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one (CID 24952443) is 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one is CCOC1=CC(=O)C(C2CCC(OCC)=CC2=O)CC1.
What is the InChIKey of 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one?
The InChIKey is HXHDPKWLPMYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-19-11-5-7-13(15(17)9-11)14-8-6-12(20-4-2)10-16(14)18/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one?
3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one has a molecular weight of 278.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 24952443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).