(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

C37H48O9 — CID 159118518

About (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate

(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (PubChem CID 159118518) has the molecular formula C37H48O9 and a molecular weight of 636.78 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.

Molecular Properties

• Compound Name: (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
• PubChem CID: 159118518
• Molecular Formula: C37H48O9
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.33
• IUPAC Name: (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
• SMILES: CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(C)C(=O)Oc1ccc(O)cc1.CCc1ccc(C(=O)OC2(C)CCCC2)cc1
• InChI: InChI=1S/C15H20O2.C12H16O4.C10H12O3/c1-3-12-6-8-13(9-7-12)14(16)17-15(2)10-4-5-11-15;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h6-9H,3-5,10-11H2,1-2H3;5-10H,3-4H2,1-2H3;3-7,11H,1-2H3
• InChIKey: KFJTUHDECUAQGX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?

The IUPAC name of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate (CID 159118518) is (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate.

What is the SMILES notation for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?

The canonical SMILES for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(C)C(=O)Oc1ccc(O)cc1.CCc1ccc(C(=O)OC2(C)CCCC2)cc1.

What is the InChIKey of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?

The InChIKey is KFJTUHDECUAQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C12H16O4.C10H12O3/c1-3-12-6-8-13(9-7-12)14(16)17-15(2)10-4-5-11-15;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9/h6-9H,3-5,10-11H2,1-2H3;5-10H,3-4H2,1-2H3;3-7,11H,1-2H3.

What are the key properties of (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate?

(4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate has a molecular weight of 636.78 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl) 2-methylpropanoate;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 159118518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).