5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione

C18H22O3 — CID 3008271

IUPAC5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(CC)=C1Cc1ccccc1
InChIInChI=1S/C18H22O3/c1-3-14-15(10-13-8-6-5-7-9-13)16(12-21-4-2)18(20)11-17(14)19/h5-9,16H,3-4,10-12H2,1-2H3
InChIKeyHKQDOKHEHJGIER-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.13
Rot. Bonds6

About 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione

5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione (PubChem CID 3008271) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
PubChem CID3008271
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(CC)=C1Cc1ccccc1
InChIInChI=1S/C18H22O3/c1-3-14-15(10-13-8-6-5-7-9-13)16(12-21-4-2)18(20)11-17(14)19/h5-9,16H,3-4,10-12H2,1-2H3
InChIKeyHKQDOKHEHJGIER-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione (CID 3008271) is 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione is CCOCC1C(=O)CC(=O)C(CC)=C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The InChIKey is HKQDOKHEHJGIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-14-15(10-13-8-6-5-7-9-13)16(12-21-4-2)18(20)11-17(14)19/h5-9,16H,3-4,10-12H2,1-2H3.
What are the key properties of 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione has a molecular weight of 286.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).