CID 176947020

C7H18BO2 — CID 176947020

IUPAC—
SMILESCC.CC(C)(C)CO[B]O
InChIInChI=1S/C5H12BO2.C2H6/c1-5(2,3)4-8-6-7;1-2/h7H,4H2,1-3H3;1-2H3
InChIKeyBSJZSLGRIZHEGR-UHFFFAOYSA-N
MW145.03 g/mol
LogP1.60
Rot. Bonds2

About CID 176947020

CID 176947020 (PubChem CID 176947020) has the molecular formula C7H18BO2 and a molecular weight of 145.03 g/mol.

Molecular Properties

Compound NameCID 176947020
PubChem CID176947020
Molecular FormulaC7H18BO2
Molecular Weight145.03 g/mol
Exact Mass145.14
IUPAC Name—
SMILESCC.CC(C)(C)CO[B]O
InChIInChI=1S/C5H12BO2.C2H6/c1-5(2,3)4-8-6-7;1-2/h7H,4H2,1-3H3;1-2H3
InChIKeyBSJZSLGRIZHEGR-UHFFFAOYSA-N
XLogP1.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.03
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethane;1-ethoxy-2,2-dimethylpropane
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2,2-dimethylpropan-1-amine;ethane;methanol
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CID 160889113
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CID 123579465
2,2-dimethylpropyl acetate
CID 13552
2,2-dimethyl-1-(2-methylprop-1-enoxy)propane
CID 22234825
1,5-diamino-3-methylpentan-3-ol
CID 55289745
1-methoxy-2,2-dimethylpropane;molecular hydrogen
CID 167547709
CID 175968575
CID 175968575
1-(2,2-dimethylpropoxy)-3-[3-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]-2,2-dimethylpropane
CID 58571431

Frequently Asked Questions

What is the IUPAC name of CID 176947020?
The IUPAC name of CID 176947020 (CID 176947020) is not available.
What is the SMILES notation for CID 176947020?
The canonical SMILES for CID 176947020 is CC.CC(C)(C)CO[B]O.
What is the InChIKey of CID 176947020?
The InChIKey is BSJZSLGRIZHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BO2.C2H6/c1-5(2,3)4-8-6-7;1-2/h7H,4H2,1-3H3;1-2H3.
What are the key properties of CID 176947020?
CID 176947020 has a molecular weight of 145.03 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176947020 is sourced from PubChem (CID 176947020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).