2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C28H49BO4 — CID 58879562

IUPAC2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC
InChIInChI=1S/C28H49BO4/c1-7-9-11-13-15-17-21-30-25-20-19-24(29-32-27(3,4)28(5,6)33-29)23-26(25)31-22-18-16-14-12-10-8-2/h19-20,23H,7-18,21-22H2,1-6H3
InChIKeyRYTNGDUFGBKEAB-UHFFFAOYSA-N
MW460.51 g/mol
LogP7.46
Rot. Bonds17

About 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58879562) has the molecular formula C28H49BO4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58879562
Molecular FormulaC28H49BO4
Molecular Weight460.51 g/mol
Exact Mass460.37
IUPAC Name2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC
InChIInChI=1S/C28H49BO4/c1-7-9-11-13-15-17-21-30-25-20-19-24(29-32-27(3,4)28(5,6)33-29)23-26(25)31-22-18-16-14-12-10-8-2/h19-20,23H,7-18,21-22H2,1-6H3
InChIKeyRYTNGDUFGBKEAB-UHFFFAOYSA-N
XLogP7.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-[6-butoxy-5-[2-butoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160905440
2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 170534232
2-[3-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102085896
2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177394805
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58879562) is 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC.
What is the InChIKey of 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RYTNGDUFGBKEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49BO4/c1-7-9-11-13-15-17-21-30-25-20-19-24(29-32-27(3,4)28(5,6)33-29)23-26(25)31-22-18-16-14-12-10-8-2/h19-20,23H,7-18,21-22H2,1-6H3.
What are the key properties of 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 460.51 g/mol, XLogP of 7.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58879562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).