2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H33BF2O2 — CID 132571070

IUPAC2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCC(CB1OC(C)(C)C(C)(C)O1)=C(F)F
InChIInChI=1S/C18H33BF2O2/c1-6-7-8-9-10-11-12-13-15(16(20)21)14-19-22-17(2,3)18(4,5)23-19/h6-14H2,1-5H3
InChIKeyFCUJRKNXMKVRFS-UHFFFAOYSA-N
MW330.27 g/mol
LogP6.37
Rot. Bonds10

About 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132571070) has the molecular formula C18H33BF2O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132571070
Molecular FormulaC18H33BF2O2
Molecular Weight330.27 g/mol
Exact Mass330.25
IUPAC Name2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCC(CB1OC(C)(C)C(C)(C)O1)=C(F)F
InChIInChI=1S/C18H33BF2O2/c1-6-7-8-9-10-11-12-13-15(16(20)21)14-19-22-17(2,3)18(4,5)23-19/h6-14H2,1-5H3
InChIKeyFCUJRKNXMKVRFS-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 56.37
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-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132571070) is 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCC(CB1OC(C)(C)C(C)(C)O1)=C(F)F.
What is the InChIKey of 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FCUJRKNXMKVRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BF2O2/c1-6-7-8-9-10-11-12-13-15(16(20)21)14-19-22-17(2,3)18(4,5)23-19/h6-14H2,1-5H3.
What are the key properties of 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.27 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylidene)undecyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132571070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).