2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane

C12H24B2O4 — CID 15246388

IUPAC2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane
SMILESCCCCCC(B1OCCCO1)B1OCCCO1
InChIInChI=1S/C12H24B2O4/c1-2-3-4-7-12(13-15-8-5-9-16-13)14-17-10-6-11-18-14/h12H,2-11H2,1H3
InChIKeyMOCXTZMAKRKBRA-UHFFFAOYSA-N
MW253.94 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane

2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane (PubChem CID 15246388) has the molecular formula C12H24B2O4 and a molecular weight of 253.94 g/mol. Its IUPAC name is 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane
PubChem CID15246388
Molecular FormulaC12H24B2O4
Molecular Weight253.94 g/mol
Exact Mass254.19
IUPAC Name2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane
SMILESCCCCCC(B1OCCCO1)B1OCCCO1
InChIInChI=1S/C12H24B2O4/c1-2-3-4-7-12(13-15-8-5-9-16-13)14-17-10-6-11-18-14/h12H,2-11H2,1H3
InChIKeyMOCXTZMAKRKBRA-UHFFFAOYSA-N
XLogP2.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane (CID 15246388) is 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane is CCCCCC(B1OCCCO1)B1OCCCO1.
What is the InChIKey of 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane?
The InChIKey is MOCXTZMAKRKBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4/c1-2-3-4-7-12(13-15-8-5-9-16-13)14-17-10-6-11-18-14/h12H,2-11H2,1H3.
What are the key properties of 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane?
2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane has a molecular weight of 253.94 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3,2-dioxaborinan-2-yl)hexyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 15246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).