2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H47BO2 — CID 146165208

IUPAC2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25-22(2,3)23(4,5)26-24/h6-21H2,1-5H3
InChIKeyDTXIYGDJPDOOJR-UHFFFAOYSA-N
MW366.44 g/mol
LogP7.95
Rot. Bonds16

About 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 146165208) has the molecular formula C23H47BO2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID146165208
Molecular FormulaC23H47BO2
Molecular Weight366.44 g/mol
Exact Mass366.37
IUPAC Name2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25-22(2,3)23(4,5)26-24/h6-21H2,1-5H3
InChIKeyDTXIYGDJPDOOJR-UHFFFAOYSA-N
XLogP7.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 146165208) is 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DTXIYGDJPDOOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25-22(2,3)23(4,5)26-24/h6-21H2,1-5H3.
What are the key properties of 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.44 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 146165208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).