2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane

C9H19BO2 — CID 13183267

IUPAC2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane
SMILESCCC[C@@H](CC)B1OCCCO1
InChIInChI=1S/C9H19BO2/c1-3-6-9(4-2)10-11-7-5-8-12-10/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWCBRGOFGLNDLDI-SECBINFHSA-N
MW170.06 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane

2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane (PubChem CID 13183267) has the molecular formula C9H19BO2 and a molecular weight of 170.06 g/mol. Its IUPAC name is 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane
PubChem CID13183267
Molecular FormulaC9H19BO2
Molecular Weight170.06 g/mol
Exact Mass170.15
IUPAC Name2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane
SMILESCCC[C@@H](CC)B1OCCCO1
InChIInChI=1S/C9H19BO2/c1-3-6-9(4-2)10-11-7-5-8-12-10/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWCBRGOFGLNDLDI-SECBINFHSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-1,3,2-dioxaborinane
CID 12841190
5,5-Dimethyl-2-(propan-2-yl)-1,3,2-dioxaborinane
CID 13157918
1,3,2-Dioxaborinane, 2-(pentyloxy)-
CID 575438
2-Cyclohexyl-5,5-dimethyl-1,3,2-dioxaborinane
CID 12168199
2-[1-(1,3,2-Dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane
CID 15246388
1-(1,3,2-Dioxaborinan-2-yl)hexyl-trimethylgermane
CID 86067037
1-(1,3,2-Dioxaborinan-2-yl)heptyl-trimethylgermane
CID 86067040
1-(1,3,2-Dioxaborinan-2-yl)octyl-trimethylgermane
CID 86067045
2-Oct-2-ynyl-1,3,2-dioxaborinane
CID 86180309
2-Hept-1-ynyl-1,3,2-dioxaborinane
CID 86180314
2-Butyl-5,5-dimethyl-1,3,2-dioxaborinane
CID 12168197
5,5-Dimethyl-2-propyl-1,3,2-dioxaborinane
CID 13053051

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane (CID 13183267) is 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane is CCC[C@@H](CC)B1OCCCO1.
What is the InChIKey of 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane?
The InChIKey is WCBRGOFGLNDLDI-SECBINFHSA-N. The full InChI is InChI=1S/C9H19BO2/c1-3-6-9(4-2)10-11-7-5-8-12-10/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane?
2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane has a molecular weight of 170.06 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-hexan-3-yl]-1,3,2-dioxaborinane is sourced from PubChem (CID 13183267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).