CID 59457696

C6H12B2O2 — CID 59457696

IUPAC—
SMILES[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C6H12B2O2/c1-5(2)6(3,4)10-8(7)9-5/h1-4H3
InChIKeyMCCMDKLASLWVIT-UHFFFAOYSA-N
MW137.78 g/mol
LogP0.74
Rot. Bonds

About CID 59457696

CID 59457696 (PubChem CID 59457696) has the molecular formula C6H12B2O2 and a molecular weight of 137.78 g/mol.

Molecular Properties

Compound NameCID 59457696
PubChem CID59457696
Molecular FormulaC6H12B2O2
Molecular Weight137.78 g/mol
Exact Mass138.10
IUPAC Name—
SMILES[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C6H12B2O2/c1-5(2)6(3,4)10-8(7)9-5/h1-4H3
InChIKeyMCCMDKLASLWVIT-UHFFFAOYSA-N
XLogP0.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.78
LogP ≤ 50.74
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

4,4,6,6-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 161385884
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
2-(4-tert-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123285921
4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(trimethylsilylmethyl)-1,3,2-dioxaborolan-2-amine
CID 102587208
4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(1-methylcyclopropyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
CID 144569564
2-[(2S)-but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 74787913
2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;propane
CID 143883669
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
CID 154717021
2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10399156
methane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160848454

Frequently Asked Questions

What is the IUPAC name of CID 59457696?
The IUPAC name of CID 59457696 (CID 59457696) is not available.
What is the SMILES notation for CID 59457696?
The canonical SMILES for CID 59457696 is [B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 59457696?
The InChIKey is MCCMDKLASLWVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12B2O2/c1-5(2)6(3,4)10-8(7)9-5/h1-4H3.
What are the key properties of CID 59457696?
CID 59457696 has a molecular weight of 137.78 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59457696 is sourced from PubChem (CID 59457696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).