5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid

C30H43BO5 — CID 143366245

IUPAC5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C30H43BO5/c1-9-30(10-2,24-15-17-26(22(4)20-24)34-18-12-11-13-27(32)33)23-14-16-25(21(3)19-23)31-35-28(5,6)29(7,8)36-31/h14-17,19-20H,9-13,18H2,1-8H3,(H,32,33)
InChIKeyXDXGNJIQBKGXFI-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.34
Rot. Bonds11

About 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid

5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid (PubChem CID 143366245) has the molecular formula C30H43BO5 and a molecular weight of 494.48 g/mol. Its IUPAC name is 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid
PubChem CID143366245
Molecular FormulaC30H43BO5
Molecular Weight494.48 g/mol
Exact Mass494.32
IUPAC Name5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C30H43BO5/c1-9-30(10-2,24-15-17-26(22(4)20-24)34-18-12-11-13-27(32)33)23-14-16-25(21(3)19-23)31-35-28(5,6)29(7,8)36-31/h14-17,19-20H,9-13,18H2,1-8H3,(H,32,33)
InChIKeyXDXGNJIQBKGXFI-UHFFFAOYSA-N
XLogP6.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid (CID 143366245) is 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid is CCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The InChIKey is XDXGNJIQBKGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BO5/c1-9-30(10-2,24-15-17-26(22(4)20-24)34-18-12-11-13-27(32)33)23-14-16-25(21(3)19-23)31-35-28(5,6)29(7,8)36-31/h14-17,19-20H,9-13,18H2,1-8H3,(H,32,33).
What are the key properties of 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid?
5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid has a molecular weight of 494.48 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 143366245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).