CID 123579465

C5H11BO — CID 123579465

IUPAC—
SMILES[B]OCC(C)(C)C
InChIInChI=1S/C5H11BO/c1-5(2,3)4-7-6/h4H2,1-3H3
InChIKeyZPCALSWOFLTSLI-UHFFFAOYSA-N
MW97.95 g/mol
LogP1.13
Rot. Bonds1

About CID 123579465

CID 123579465 (PubChem CID 123579465) has the molecular formula C5H11BO and a molecular weight of 97.95 g/mol.

Molecular Properties

Compound NameCID 123579465
PubChem CID123579465
Molecular FormulaC5H11BO
Molecular Weight97.95 g/mol
Exact Mass98.09
IUPAC Name—
SMILES[B]OCC(C)(C)C
InChIInChI=1S/C5H11BO/c1-5(2,3)4-7-6/h4H2,1-3H3
InChIKeyZPCALSWOFLTSLI-UHFFFAOYSA-N
XLogP1.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.95
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2,2-dimethylpropane
CID 160639316
1-methoxy-2,2-dimethylpropane;molecular hydrogen
CID 167547709
1-(2,2-dimethylpropoxy)-3-[3-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]-2,2-dimethylpropane
CID 58571431
magnesium;1-methoxy-2,2-dimethylpropane;dichloride
CID 175512317
2,2-dimethyl-1-methylperoxypropane
CID 59465078
bis(2,2-dimethylpropoxy)methanimine
CID 20561614
ethane;1-ethoxy-2,2-dimethylpropane
CID 155734553
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 157208820
N-(2,2-dimethylpropoxy)-2,2-dimethylpropan-1-amine
CID 58200061
CID 176947020
CID 176947020
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620

Frequently Asked Questions

What is the IUPAC name of CID 123579465?
The IUPAC name of CID 123579465 (CID 123579465) is not available.
What is the SMILES notation for CID 123579465?
The canonical SMILES for CID 123579465 is [B]OCC(C)(C)C.
What is the InChIKey of CID 123579465?
The InChIKey is ZPCALSWOFLTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO/c1-5(2,3)4-7-6/h4H2,1-3H3.
What are the key properties of CID 123579465?
CID 123579465 has a molecular weight of 97.95 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123579465 is sourced from PubChem (CID 123579465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).