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

C19H24O3 — CID 3008278

IUPAC5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCOCCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1
InChIInChI=1S/C19H24O3/c1-13(2)19-16(11-14-7-5-4-6-8-14)15(9-10-22-3)17(20)12-18(19)21/h4-8,13,15H,9-12H2,1-3H3
InChIKeyDIHBHMGQSMNBOL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.38
Rot. Bonds6

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

5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (PubChem CID 3008278) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
PubChem CID3008278
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCOCCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1
InChIInChI=1S/C19H24O3/c1-13(2)19-16(11-14-7-5-4-6-8-14)15(9-10-22-3)17(20)12-18(19)21/h4-8,13,15H,9-12H2,1-3H3
InChIKeyDIHBHMGQSMNBOL-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'}

Analyze 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (CID 3008278) is 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is COCCC1C(=O)CC(=O)C(C(C)C)=C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The InChIKey is DIHBHMGQSMNBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-13(2)19-16(11-14-7-5-4-6-8-14)15(9-10-22-3)17(20)12-18(19)21/h4-8,13,15H,9-12H2,1-3H3.
What are the key properties of 5-benzyl-6-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
5-benzyl-6-(2-methoxyethyl)-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-(2-methoxyethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).