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

C17H27BO4 — CID 153360804

IUPACethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C15H21BO4.C2H6/c1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2/h7-9H,1-6H3;1-2H3
InChIKeyAIJVUHXSESWGHY-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.11
Rot. Bonds2

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

ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 153360804) has the molecular formula C17H27BO4 and a molecular weight of 306.21 g/mol. Its IUPAC name is ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID153360804
Molecular FormulaC17H27BO4
Molecular Weight306.21 g/mol
Exact Mass306.20
IUPAC Nameethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C15H21BO4.C2H6/c1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2/h7-9H,1-6H3;1-2H3
InChIKeyAIJVUHXSESWGHY-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.11
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

methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645036
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoate
CID 170806835
N-(furan-2-ylmethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 75486487
1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167622660

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 153360804) is ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is AIJVUHXSESWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4.C2H6/c1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16;1-2/h7-9H,1-6H3;1-2H3.
What are the key properties of ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 306.21 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 153360804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).