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

C24H49BO2 — CID 142755201

IUPAC4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H49BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-26-23(2,3)24(4,5)27-25/h6-22H2,1-5H3
InChIKeyASOICAAZLQEYJW-UHFFFAOYSA-N
MW380.47 g/mol
LogP8.34
Rot. Bonds17

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

4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane (PubChem CID 142755201) has the molecular formula C24H49BO2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane
PubChem CID142755201
Molecular FormulaC24H49BO2
Molecular Weight380.47 g/mol
Exact Mass380.38
IUPAC Name4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H49BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-26-23(2,3)24(4,5)27-25/h6-22H2,1-5H3
InChIKeyASOICAAZLQEYJW-UHFFFAOYSA-N
XLogP8.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 58.34
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 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane (CID 142755201) is 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane is CCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane?
The InChIKey is ASOICAAZLQEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-26-23(2,3)24(4,5)27-25/h6-22H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane has a molecular weight of 380.47 g/mol, XLogP of 8.34, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-octadecyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142755201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).