2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H46B2O5 — CID 154712174

IUPAC2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(C)(C)CCCC(C)CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H46B2O5/c1-17(14-13-15-19(2,3)26-12)16-18(24-27-20(4,5)21(6,7)28-24)25-29-22(8,9)23(10,11)30-25/h17-18H,13-16H2,1-12H3
InChIKeyHKTWBHVNIQCYSZ-UHFFFAOYSA-N
MW424.24 g/mol
LogP5.70
Rot. Bonds9

About 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154712174) has the molecular formula C23H46B2O5 and a molecular weight of 424.24 g/mol. Its IUPAC name is 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154712174
Molecular FormulaC23H46B2O5
Molecular Weight424.24 g/mol
Exact Mass424.35
IUPAC Name2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(C)(C)CCCC(C)CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H46B2O5/c1-17(14-13-15-19(2,3)26-12)16-18(24-27-20(4,5)21(6,7)28-24)25-29-22(8,9)23(10,11)30-25/h17-18H,13-16H2,1-12H3
InChIKeyHKTWBHVNIQCYSZ-UHFFFAOYSA-N
XLogP5.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.24
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154712174) is 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC(C)(C)CCCC(C)CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HKTWBHVNIQCYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46B2O5/c1-17(14-13-15-19(2,3)26-12)16-18(24-27-20(4,5)21(6,7)28-24)25-29-22(8,9)23(10,11)30-25/h17-18H,13-16H2,1-12H3.
What are the key properties of 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 424.24 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154712174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).