methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate

C14H19BO4 — CID 102388518

IUPACmethyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)CC(C)(C)O2)cc1
InChIInChI=1S/C14H19BO4/c1-10-9-14(2,3)19-15(18-10)12-7-5-11(6-8-12)13(16)17-4/h5-8,10H,9H2,1-4H3
InChIKeyVRAFEAOTGFZJCW-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate

methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 102388518) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID102388518
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Namemethyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)CC(C)(C)O2)cc1
InChIInChI=1S/C14H19BO4/c1-10-9-14(2,3)19-15(18-10)12-7-5-11(6-8-12)13(16)17-4/h5-8,10H,9H2,1-4H3
InChIKeyVRAFEAOTGFZJCW-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
CID 159025030
CID 159025030
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 91493514
(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99779837
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 102388518) is methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)CC(C)(C)O2)cc1.
What is the InChIKey of methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is VRAFEAOTGFZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-10-9-14(2,3)19-15(18-10)12-7-5-11(6-8-12)13(16)17-4/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 262.11 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 102388518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).