5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione

C18H22O3 — CID 3008277

IUPAC5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Cc2ccccc2)C(CCOC)C(=O)CC1=O
InChIInChI=1S/C18H22O3/c1-3-14-16(11-13-7-5-4-6-8-13)15(9-10-21-2)18(20)12-17(14)19/h4-8,15H,3,9-12H2,1-2H3
InChIKeyVKYIXZQHGKZIBG-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.13
Rot. Bonds6

About 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione

5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione (PubChem CID 3008277) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione
PubChem CID3008277
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Cc2ccccc2)C(CCOC)C(=O)CC1=O
InChIInChI=1S/C18H22O3/c1-3-14-16(11-13-7-5-4-6-8-13)15(9-10-21-2)18(20)12-17(14)19/h4-8,15H,3,9-12H2,1-2H3
InChIKeyVKYIXZQHGKZIBG-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-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione (CID 3008277) is 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione is CCC1=C(Cc2ccccc2)C(CCOC)C(=O)CC1=O.
What is the InChIKey of 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione?
The InChIKey is VKYIXZQHGKZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-14-16(11-13-7-5-4-6-8-13)15(9-10-21-2)18(20)12-17(14)19/h4-8,15H,3,9-12H2,1-2H3.
What are the key properties of 5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione?
5-benzyl-4-ethyl-6-(2-methoxyethyl)cyclohex-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-4-ethyl-6-(2-methoxyethyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).