3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol

C33H51BO3 — CID 143366337

About 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol (PubChem CID 143366337) has the molecular formula C33H51BO3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol.

Molecular Properties

• Compound Name: 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol
• PubChem CID: 143366337
• Molecular Formula: C33H51BO3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.39
• IUPAC Name: 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol
• SMILES: CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(B3OCC(C)(C)C(C)(C)O3)c(C)c2)cc1C
• InChI: InChI=1S/C33H51BO3/c1-11-32(35,12-2)20-19-26-15-16-27(21-24(26)5)33(13-3,14-4)28-17-18-29(25(6)22-28)34-36-23-30(7,8)31(9,10)37-34/h15-18,21-22,35H,11-14,19-20,23H2,1-10H3
• InChIKey: XRILKBITZLVWCI-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol?

The IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol (CID 143366337) is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol.

What is the SMILES notation for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol?

The canonical SMILES for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol is CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(B3OCC(C)(C)C(C)(C)O3)c(C)c2)cc1C.

What is the InChIKey of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol?

The InChIKey is XRILKBITZLVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51BO3/c1-11-32(35,12-2)20-19-26-15-16-27(21-24(26)5)33(13-3,14-4)28-17-18-29(25(6)22-28)34-36-23-30(7,8)31(9,10)37-34/h15-18,21-22,35H,11-14,19-20,23H2,1-10H3.

What are the key properties of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol?

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol has a molecular weight of 506.58 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 143366337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).