2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H29BO3 — CID 164670972

IUPAC2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC[C@@]1(B2OC(C)(C)C(C)(C)O2)CCCCO1
InChIInChI=1S/C15H29BO3/c1-6-7-10-15(11-8-9-12-17-15)16-18-13(2,3)14(4,5)19-16/h6-12H2,1-5H3/t15-/m0/s1
InChIKeyPWLRASSGEPYQGB-HNNXBMFYSA-N
MW268.21 g/mol
LogP3.75
Rot. Bonds4

About 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164670972) has the molecular formula C15H29BO3 and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164670972
Molecular FormulaC15H29BO3
Molecular Weight268.21 g/mol
Exact Mass268.22
IUPAC Name2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC[C@@]1(B2OC(C)(C)C(C)(C)O2)CCCCO1
InChIInChI=1S/C15H29BO3/c1-6-7-10-15(11-8-9-12-17-15)16-18-13(2,3)14(4,5)19-16/h6-12H2,1-5H3/t15-/m0/s1
InChIKeyPWLRASSGEPYQGB-HNNXBMFYSA-N
XLogP3.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
4,4,5,5-Tetramethyl-2-(4-methyloxan-4-yl)-1,3,2-dioxaborolane
CID 125508223
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane
CID 45787285
4,4,5,5-tetramethyl-2-[(1R)-1-(oxan-4-yl)hexyl]-1,3,2-dioxaborolane
CID 146168888
2-(2-Butyltetrahydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163408167
4,4,5,5-Tetramethyl-2-[8-[(2-methylpropan-2-yl)oxy]octyl]-1,3,2-dioxaborolane
CID 164681010
2-(2,2-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58466142
2-(2,2,6,6-Tetramethyloxan-4-yl)-1,3,2-dioxaborolane
CID 141389874
14-Tert-butyl-10,13,15-trioxa-14-boradispiro[5.0.57.36]pentadecane
CID 163554439
4,4,5,5-Tetramethyl-2-[(oxan-2-yl)methyl]-1,3,2-dioxaborolane
CID 10656823

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164670972) is 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC[C@@]1(B2OC(C)(C)C(C)(C)O2)CCCCO1.
What is the InChIKey of 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PWLRASSGEPYQGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H29BO3/c1-6-7-10-15(11-8-9-12-17-15)16-18-13(2,3)14(4,5)19-16/h6-12H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 268.21 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164670972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).