2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H27BO4 — CID 170787716

IUPAC2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(C)cc(OCOC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO4/c1-8-13-9-12(2)10-14(20-11-19-7)15(13)18-21-16(3,4)17(5,6)22-18/h9-10H,8,11H2,1-7H3
InChIKeyINYSYFAOVPJXEU-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170787716) has the molecular formula C17H27BO4 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID170787716
Molecular FormulaC17H27BO4
Molecular Weight306.21 g/mol
Exact Mass306.20
IUPAC Name2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(C)cc(OCOC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO4/c1-8-13-9-12(2)10-14(20-11-19-7)15(13)18-21-16(3,4)17(5,6)22-18/h9-10H,8,11H2,1-7H3
InChIKeyINYSYFAOVPJXEU-UHFFFAOYSA-N
XLogP2.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170787716) is 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc(C)cc(OCOC)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is INYSYFAOVPJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO4/c1-8-13-9-12(2)10-14(20-11-19-7)15(13)18-21-16(3,4)17(5,6)22-18/h9-10H,8,11H2,1-7H3.
What are the key properties of 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.21 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170787716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).