CID 59970977

C8H16BO2 — CID 59970977

IUPAC—
SMILES[2H][B]C1OC(COC)C(C)C1C
InChIInChI=1S/C8H16BO2/c1-5-6(2)8(9)11-7(5)4-10-3/h5-9H,4H2,1-3H3/i9D
InChIKeyBOXWMLTVRQLPHO-QOWOAITPSA-N
MW156.03 g/mol
LogP0.53
Rot. Bonds3

About CID 59970977

CID 59970977 (PubChem CID 59970977) has the molecular formula C8H16BO2 and a molecular weight of 156.03 g/mol.

Molecular Properties

Compound NameCID 59970977
PubChem CID59970977
Molecular FormulaC8H16BO2
Molecular Weight156.03 g/mol
Exact Mass156.13
IUPAC Name—
SMILES[2H][B]C1OC(COC)C(C)C1C
InChIInChI=1S/C8H16BO2/c1-5-6(2)8(9)11-7(5)4-10-3/h5-9H,4H2,1-3H3/i9D
InChIKeyBOXWMLTVRQLPHO-QOWOAITPSA-N
XLogP0.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.03
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59970977?
The IUPAC name of CID 59970977 (CID 59970977) is not available.
What is the SMILES notation for CID 59970977?
The canonical SMILES for CID 59970977 is [2H][B]C1OC(COC)C(C)C1C.
What is the InChIKey of CID 59970977?
The InChIKey is BOXWMLTVRQLPHO-QOWOAITPSA-N. The full InChI is InChI=1S/C8H16BO2/c1-5-6(2)8(9)11-7(5)4-10-3/h5-9H,4H2,1-3H3/i9D.
What are the key properties of CID 59970977?
CID 59970977 has a molecular weight of 156.03 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59970977 is sourced from PubChem (CID 59970977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).