(4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate

C127H139F9O37 — CID 158470340

About (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate

(4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate (PubChem CID 158470340) has the molecular formula C127H139F9O37 and a molecular weight of 2428.45 g/mol. Its IUPAC name is (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate
• PubChem CID: 158470340
• Molecular Formula: C127H139F9O37
• Molecular Weight: 2428.45 g/mol
• Exact Mass: 2426.89
• IUPAC Name: (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OC(CC)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCCC(C)(C)O.C=C(C)C(=O)Oc1ccc2c(c1)CC(=O)O2.C=C(C)C(=O)Oc1ccc2c(c1)COC2=O.C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C2.C=C(C)C(=O)Oc1cccc2c1C(=O)CC2.C=C(C)C(=O)Oc1cccc2c1CC(=O)C2.C=C(C)C(=O)Oc1cccc2c1CCC2=O.C=C(C)C(=O)Oc1cccc2c1OC(=O)C2
• InChI: InChI=1S/3C13H12O3.4C12H10O4.C11H17F3O3.C10H15F3O3.C10H18O3.C9H13F3O3/c1-8(2)13(15)16-12-5-3-4-9-6-10(14)7-11(9)12;1-8(2)13(15)16-12-5-3-4-9-10(12)6-7-11(9)14;1-8(2)13(15)16-11-5-3-4-9-6-7-10(14)12(9)11;1-7(2)11(13)16-9-3-4-10-8(5-9)6-15-12(10)14;1-7(2)12(14)15-9-3-4-10-8(5-9)6-11(13)16-10;1-7(2)12(14)15-9-4-3-8-5-11(13)16-10(8)6-9;1-7(2)12(14)15-9-5-3-4-8-6-10(13)16-11(8)9;1-5-8(17-9(15)7(2)3)6-10(4,16)11(12,13)14;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13;1-8(2)9(11)13-7-5-6-10(3,4)12;1-6(2)7(13)15-5-4-8(3,14)9(10,11)12/h3*3-5H,1,6-7H2,2H3;2*3-5H,1,6H2,2H3;3-4,6H,1,5H2,2H3;3-5H,1,6H2,2H3;8,16H,2,5-6H2,1,3-4H3;7,15H,1,5H2,2-4H3;12H,1,5-7H2,2-4H3;14H,1,4-5H2,2-3H3
• InChIKey: HGGRFROZYMHAEQ-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 526.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.45
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?

The IUPAC name of (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate (CID 158470340) is (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate.

What is the SMILES notation for (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?

The canonical SMILES for (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OC(CC)CC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCC(C)(O)C(F)(F)F.C=C(C)C(=O)OCCCC(C)(C)O.C=C(C)C(=O)Oc1ccc2c(c1)CC(=O)O2.C=C(C)C(=O)Oc1ccc2c(c1)COC2=O.C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C2.C=C(C)C(=O)Oc1cccc2c1C(=O)CC2.C=C(C)C(=O)Oc1cccc2c1CC(=O)C2.C=C(C)C(=O)Oc1cccc2c1CCC2=O.C=C(C)C(=O)Oc1cccc2c1OC(=O)C2.

What is the InChIKey of (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?

The InChIKey is HGGRFROZYMHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H12O3.4C12H10O4.C11H17F3O3.C10H15F3O3.C10H18O3.C9H13F3O3/c1-8(2)13(15)16-12-5-3-4-9-6-10(14)7-11(9)12;1-8(2)13(15)16-12-5-3-4-9-10(12)6-7-11(9)14;1-8(2)13(15)16-11-5-3-4-9-6-7-10(14)12(9)11;1-7(2)11(13)16-9-3-4-10-8(5-9)6-15-12(10)14;1-7(2)12(14)15-9-3-4-10-8(5-9)6-11(13)16-10;1-7(2)12(14)15-9-4-3-8-5-11(13)16-10(8)6-9;1-7(2)12(14)15-9-5-3-4-8-6-10(13)16-11(8)9;1-5-8(17-9(15)7(2)3)6-10(4,16)11(12,13)14;1-6(2)8(14)16-7(3)5-9(4,15)10(11,12)13;1-8(2)9(11)13-7-5-6-10(3,4)12;1-6(2)7(13)15-5-4-8(3,14)9(10,11)12/h3*3-5H,1,6-7H2,2H3;2*3-5H,1,6H2,2H3;3-4,6H,1,5H2,2H3;3-5H,1,6H2,2H3;8,16H,2,5-6H2,1,3-4H3;7,15H,1,5H2,2-4H3;12H,1,5-7H2,2-4H3;14H,1,4-5H2,2-3H3.

What are the key properties of (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate?

(4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate has a molecular weight of 2428.45 g/mol, XLogP of 21.41, 32 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-4-methylpentyl) 2-methylprop-2-enoate;(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 158470340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).