5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

C21H28O3 — CID 3008275

IUPAC5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H28O3/c1-6-24-12-18-17(10-16-8-14(4)7-15(5)9-16)21(13(2)3)20(23)11-19(18)22/h7-9,13,18H,6,10-12H2,1-5H3
InChIKeyGVODQFAPARUNIW-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.99
Rot. Bonds6

About 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (PubChem CID 3008275) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
PubChem CID3008275
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H28O3/c1-6-24-12-18-17(10-16-8-14(4)7-15(5)9-16)21(13(2)3)20(23)11-19(18)22/h7-9,13,18H,6,10-12H2,1-5H3
InChIKeyGVODQFAPARUNIW-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.99
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-propan-2-ylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (CID 3008275) is 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is CCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1cc(C)cc(C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The InChIKey is GVODQFAPARUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-6-24-12-18-17(10-16-8-14(4)7-15(5)9-16)21(13(2)3)20(23)11-19(18)22/h7-9,13,18H,6,10-12H2,1-5H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
5-[(3,5-dimethylphenyl)methyl]-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione has a molecular weight of 328.45 g/mol, XLogP of 3.99, 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-propan-2-ylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).