4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane

C17H25BO4 — CID 130161711

IUPAC4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-6-5-7-15(12-13)20-14-8-10-19-11-9-14/h5-7,12,14H,8-11H2,1-4H3
InChIKeyRCIZUJYXUAHKNO-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.54
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 130161711) has the molecular formula C17H25BO4 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
PubChem CID130161711
Molecular FormulaC17H25BO4
Molecular Weight304.19 g/mol
Exact Mass304.18
IUPAC Name4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-6-5-7-15(12-13)20-14-8-10-19-11-9-14/h5-7,12,14H,8-11H2,1-4H3
InChIKeyRCIZUJYXUAHKNO-UHFFFAOYSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.54
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

4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 113252337
2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70655284
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193
1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174110254
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 140866719
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
4-(3-propan-2-ylphenoxy)oxane
CID 126724587

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane (CID 130161711) is 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(OC3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is RCIZUJYXUAHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-6-5-7-15(12-13)20-14-8-10-19-11-9-14/h5-7,12,14H,8-11H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 304.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 130161711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).