2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid

C19H29BO6 — CID 68628047

IUPAC2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCOc1cc(OC(C(=O)O)C(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO6/c1-17(2,3)15(16(21)22)24-12-9-10-13(14(11-12)23-8)20-25-18(4,5)19(6,7)26-20/h9-11,15H,1-8H3,(H,21,22)
InChIKeyKDQMGDPNUFAZLJ-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid

2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 68628047) has the molecular formula C19H29BO6 and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid
PubChem CID68628047
Molecular FormulaC19H29BO6
Molecular Weight364.25 g/mol
Exact Mass364.21
IUPAC Name2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCOc1cc(OC(C(=O)O)C(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO6/c1-17(2,3)15(16(21)22)24-12-9-10-13(14(11-12)23-8)20-25-18(4,5)19(6,7)26-20/h9-11,15H,1-8H3,(H,21,22)
InChIKeyKDQMGDPNUFAZLJ-UHFFFAOYSA-N
XLogP2.87
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid (CID 68628047) is 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid is COc1cc(OC(C(=O)O)C(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is KDQMGDPNUFAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO6/c1-17(2,3)15(16(21)22)24-12-9-10-13(14(11-12)23-8)20-25-18(4,5)19(6,7)26-20/h9-11,15H,1-8H3,(H,21,22).
What are the key properties of 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid?
2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 364.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).