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

C17H25BO4 — CID 175489052

IUPAC5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
SMILESCC1(C)OB(c2ccccc2CCCCC(=O)O)OC1(C)C
InChIInChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)14-11-7-5-9-13(14)10-6-8-12-15(19)20/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,20)
InChIKeyYQBPEGZTAREXDH-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.78
Rot. Bonds6

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

5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid (PubChem CID 175489052) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
PubChem CID175489052
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Name5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
SMILESCC1(C)OB(c2ccccc2CCCCC(=O)O)OC1(C)C
InChIInChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)14-11-7-5-9-13(14)10-6-8-12-15(19)20/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,20)
InChIKeyYQBPEGZTAREXDH-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 123952766
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
CID 177141204
N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 175662974
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid?
The IUPAC name of 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid (CID 175489052) is 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid is CC1(C)OB(c2ccccc2CCCCC(=O)O)OC1(C)C.
What is the InChIKey of 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid?
The InChIKey is YQBPEGZTAREXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)14-11-7-5-9-13(14)10-6-8-12-15(19)20/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,20).
What are the key properties of 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid?
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid has a molecular weight of 304.20 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 175489052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).