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

C18H27BO4 — CID 123952766

IUPAC4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BO4/c1-6-14-13(10-8-12-16(20)21)9-7-11-15(14)19-22-17(2,3)18(4,5)23-19/h7,9,11H,6,8,10,12H2,1-5H3,(H,20,21)
InChIKeyHKGIBDZYEBUEOZ-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.96
Rot. Bonds6

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

4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (PubChem CID 123952766) has the molecular formula C18H27BO4 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
PubChem CID123952766
Molecular FormulaC18H27BO4
Molecular Weight318.22 g/mol
Exact Mass318.20
IUPAC Name4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BO4/c1-6-14-13(10-8-12-16(20)21)9-7-11-15(14)19-22-17(2,3)18(4,5)23-19/h7,9,11H,6,8,10,12H2,1-5H3,(H,20,21)
InChIKeyHKGIBDZYEBUEOZ-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.96
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 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (CID 123952766) is 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The InChIKey is HKGIBDZYEBUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO4/c1-6-14-13(10-8-12-16(20)21)9-7-11-15(14)19-22-17(2,3)18(4,5)23-19/h7,9,11H,6,8,10,12H2,1-5H3,(H,20,21).
What are the key properties of 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid has a molecular weight of 318.22 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 123952766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).