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

C15H21BO4 — CID 75487375

IUPAC2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid
SMILESCC1(C)OB(Cc2ccc(CC(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)10-12-7-5-11(6-8-12)9-13(17)18/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyRCOLZJCGIZARNA-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.49
Rot. Bonds4

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

2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid (PubChem CID 75487375) has the molecular formula C15H21BO4 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid
PubChem CID75487375
Molecular FormulaC15H21BO4
Molecular Weight276.14 g/mol
Exact Mass276.15
IUPAC Name2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid
SMILESCC1(C)OB(Cc2ccc(CC(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)10-12-7-5-11(6-8-12)9-13(17)18/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyRCOLZJCGIZARNA-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid (CID 75487375) is 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid is CC1(C)OB(Cc2ccc(CC(=O)O)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid?
The InChIKey is RCOLZJCGIZARNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)10-12-7-5-11(6-8-12)9-13(17)18/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid?
2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid has a molecular weight of 276.14 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 75487375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).