CID 22396599

C6H14BO3 — CID 22396599

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]O
InChIInChI=1S/C6H14BO3/c1-5(2,8)6(3,4)10-7-9/h8-9H,1-4H3
InChIKeyVYSIEUFXJAVVMW-UHFFFAOYSA-N
MW144.99 g/mol
LogP0.08
Rot. Bonds3

About CID 22396599

CID 22396599 (PubChem CID 22396599) has the molecular formula C6H14BO3 and a molecular weight of 144.99 g/mol.

Molecular Properties

Compound NameCID 22396599
PubChem CID22396599
Molecular FormulaC6H14BO3
Molecular Weight144.99 g/mol
Exact Mass145.10
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]O
InChIInChI=1S/C6H14BO3/c1-5(2,8)6(3,4)10-7-9/h8-9H,1-4H3
InChIKeyVYSIEUFXJAVVMW-UHFFFAOYSA-N
XLogP0.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.99
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pinacol
CID 6425
Fluoropinacol
CID 129657744
2,3-Dimethylbutane-2,3-diol hydrate
CID 20484872
3-Hydroperoxy-2,3-dimethylbutan-2-ol
CID 21896011
Pinacol borate
CID 21966480
CID 123851826
CID 123851826
Bora-pinacol
CID 134691686
Boronopinacol
CID 141106835
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxidanium
CID 138977079
(3-Hydroxy-2,3-dimethylbutan-2-yl) hypofluorite
CID 152989178
Pinacol-D12
CID 12985040
CID 12180604
CID 12180604

Frequently Asked Questions

What is the IUPAC name of CID 22396599?
The IUPAC name of CID 22396599 (CID 22396599) is not available.
What is the SMILES notation for CID 22396599?
The canonical SMILES for CID 22396599 is CC(C)(O)C(C)(C)O[B]O.
What is the InChIKey of CID 22396599?
The InChIKey is VYSIEUFXJAVVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BO3/c1-5(2,8)6(3,4)10-7-9/h8-9H,1-4H3.
What are the key properties of CID 22396599?
CID 22396599 has a molecular weight of 144.99 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22396599 is sourced from PubChem (CID 22396599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).