5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione

C20H26O3 — CID 3008291

IUPAC5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(CC)=C1Cc1cc(C)cc(C)c1
InChIInChI=1S/C20H26O3/c1-5-16-17(10-15-8-13(3)7-14(4)9-15)18(12-23-6-2)20(22)11-19(16)21/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyAFLOPNUGPQHWOJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.75
Rot. Bonds6

About 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione

5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione (PubChem CID 3008291) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
PubChem CID3008291
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(CC)=C1Cc1cc(C)cc(C)c1
InChIInChI=1S/C20H26O3/c1-5-16-17(10-15-8-13(3)7-14(4)9-15)18(12-23-6-2)20(22)11-19(16)21/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyAFLOPNUGPQHWOJ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.75
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-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione (CID 3008291) is 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione is CCOCC1C(=O)CC(=O)C(CC)=C1Cc1cc(C)cc(C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
The InChIKey is AFLOPNUGPQHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-16-17(10-15-8-13(3)7-14(4)9-15)18(12-23-6-2)20(22)11-19(16)21/h7-9,18H,5-6,10-12H2,1-4H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione?
5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione has a molecular weight of 314.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-ethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).