methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H25BO4 — CID 101466332

IUPACmethyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4/c1-11(2)12-8-9-14(13(10-12)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h8-11H,1-7H3
InChIKeyYPUNTPPODJWCDZ-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.90
Rot. Bonds3

About methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 101466332) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID101466332
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Namemethyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO4/c1-11(2)12-8-9-14(13(10-12)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h8-11H,1-7H3
InChIKeyYPUNTPPODJWCDZ-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142313896
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 67119347
methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 59627654

Frequently Asked Questions

What is the IUPAC name of methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 101466332) is methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(C(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is YPUNTPPODJWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-11(2)12-8-9-14(13(10-12)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h8-11H,1-7H3.
What are the key properties of methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 304.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 101466332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).