5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

C19H24O3 — CID 3008274

IUPAC5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1
InChIInChI=1S/C19H24O3/c1-4-22-12-16-15(10-14-8-6-5-7-9-14)19(13(2)3)18(21)11-17(16)20/h5-9,13,16H,4,10-12H2,1-3H3
InChIKeyOVBTZMAINYGZBQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.38
Rot. Bonds6

About 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (PubChem CID 3008274) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
PubChem CID3008274
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1
InChIInChI=1S/C19H24O3/c1-4-22-12-16-15(10-14-8-6-5-7-9-14)19(13(2)3)18(21)11-17(16)20/h5-9,13,16H,4,10-12H2,1-3H3
InChIKeyOVBTZMAINYGZBQ-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.38
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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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
3,4-Dimethoxydalbergione
CID 115019
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
Ethyl 2-benzoylbutanoate
CID 319779
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
CID 189985
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Q186 4-(Bis(ethoxycarbonyl)methyl)-1,2-naphthoquinone
CID 502621

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (CID 3008274) is 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is CCOCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The InChIKey is OVBTZMAINYGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-22-12-16-15(10-14-8-6-5-7-9-14)19(13(2)3)18(21)11-17(16)20/h5-9,13,16H,4,10-12H2,1-3H3.
What are the key properties of 5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
5-benzyl-6-(ethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione has a molecular weight of 300.40 g/mol, XLogP of 3.38, 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-propan-2-ylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).