ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate

C18H27BO6 — CID 101443525

IUPACditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
SMILESCOB(OC)c1c(C(=O)OC(C)(C)C)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BO6/c1-17(2,3)24-15(20)12-10-9-11-13(14(12)19(22-7)23-8)16(21)25-18(4,5)6/h9-11H,1-8H3
InChIKeyCMMAAMWYEJDQCA-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.59
Rot. Bonds5

About ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate

ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate (PubChem CID 101443525) has the molecular formula C18H27BO6 and a molecular weight of 350.22 g/mol. Its IUPAC name is ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
PubChem CID101443525
Molecular FormulaC18H27BO6
Molecular Weight350.22 g/mol
Exact Mass350.19
IUPAC Nameditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
SMILESCOB(OC)c1c(C(=O)OC(C)(C)C)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BO6/c1-17(2,3)24-15(20)12-10-9-11-13(14(12)19(22-7)23-8)16(21)25-18(4,5)6/h9-11H,1-8H3
InChIKeyCMMAAMWYEJDQCA-UHFFFAOYSA-N
XLogP2.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate (CID 101443525) is ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate is COB(OC)c1c(C(=O)OC(C)(C)C)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate?
The InChIKey is CMMAAMWYEJDQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO6/c1-17(2,3)24-15(20)12-10-9-11-13(14(12)19(22-7)23-8)16(21)25-18(4,5)6/h9-11H,1-8H3.
What are the key properties of ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate?
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate has a molecular weight of 350.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 101443525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).