2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate

C42H58O5 — CID 158886871

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate (PubChem CID 158886871) has the molecular formula C42H58O5 and a molecular weight of 642.92 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate.

Molecular Properties

• Compound Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
• PubChem CID: 158886871
• Molecular Formula: C42H58O5
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.43
• IUPAC Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
• SMILES: CCCC1CC(=O)C(c2c(CC)cc(C)cc2CC)=C(O)C1.CCCC1CC(=O)C(c2c(CC)cc(C)cc2CC)=C(OC(C)=O)C1
• InChI: InChI=1S/C22H30O3.C20H28O2/c1-6-9-16-12-19(24)22(20(13-16)25-15(5)23)21-17(7-2)10-14(4)11-18(21)8-3;1-5-8-14-11-17(21)20(18(22)12-14)19-15(6-2)9-13(4)10-16(19)7-3/h10-11,16H,6-9,12-13H2,1-5H3;9-10,14,21H,5-8,11-12H2,1-4H3
• InChIKey: JDSVOZCWBWABFP-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate?

The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate (CID 158886871) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate.

What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate?

The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate is CCCC1CC(=O)C(c2c(CC)cc(C)cc2CC)=C(O)C1.CCCC1CC(=O)C(c2c(CC)cc(C)cc2CC)=C(OC(C)=O)C1.

What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate?

The InChIKey is JDSVOZCWBWABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3.C20H28O2/c1-6-9-16-12-19(24)22(20(13-16)25-15(5)23)21-17(7-2)10-14(4)11-18(21)8-3;1-5-8-14-11-17(21)20(18(22)12-14)19-15(6-2)9-13(4)10-16(19)7-3/h10-11,16H,6-9,12-13H2,1-5H3;9-10,14,21H,5-8,11-12H2,1-4H3.

What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate?

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate has a molecular weight of 642.92 g/mol, XLogP of 10.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate is sourced from PubChem (CID 158886871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).