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

C18H37BO2 — CID 10590017

IUPAC2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-20-17(2,3)18(4,5)21-19/h6-16H2,1-5H3
InChIKeyWHOMEQHZQLKAPC-UHFFFAOYSA-N
MW296.30 g/mol
LogP6.00
Rot. Bonds11

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

2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10590017) has the molecular formula C18H37BO2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10590017
Molecular FormulaC18H37BO2
Molecular Weight296.30 g/mol
Exact Mass296.29
IUPAC Name2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-20-17(2,3)18(4,5)21-19/h6-16H2,1-5H3
InChIKeyWHOMEQHZQLKAPC-UHFFFAOYSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.30
LogP ≤ 56.00
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-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10590017) is 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WHOMEQHZQLKAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-20-17(2,3)18(4,5)21-19/h6-16H2,1-5H3.
What are the key properties of 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.30 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10590017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).