CID 153346333

C8H18BO2 — CID 153346333

IUPAC—
SMILESCC.CC1CC(C)(C)O[B]O1
InChIInChI=1S/C6H12BO2.C2H6/c1-5-4-6(2,3)9-7-8-5;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyULZSLSOSXIJXOY-UHFFFAOYSA-N
MW157.04 g/mol
LogP2.15
Rot. Bonds

About CID 153346333

CID 153346333 (PubChem CID 153346333) has the molecular formula C8H18BO2 and a molecular weight of 157.04 g/mol.

Molecular Properties

Compound NameCID 153346333
PubChem CID153346333
Molecular FormulaC8H18BO2
Molecular Weight157.04 g/mol
Exact Mass157.14
IUPAC Name—
SMILESCC.CC1CC(C)(C)O[B]O1
InChIInChI=1S/C6H12BO2.C2H6/c1-5-4-6(2,3)9-7-8-5;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyULZSLSOSXIJXOY-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.04
LogP ≤ 52.15
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 153346333?
The IUPAC name of CID 153346333 (CID 153346333) is not available.
What is the SMILES notation for CID 153346333?
The canonical SMILES for CID 153346333 is CC.CC1CC(C)(C)O[B]O1.
What is the InChIKey of CID 153346333?
The InChIKey is ULZSLSOSXIJXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO2.C2H6/c1-5-4-6(2,3)9-7-8-5;1-2/h5H,4H2,1-3H3;1-2H3.
What are the key properties of CID 153346333?
CID 153346333 has a molecular weight of 157.04 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153346333 is sourced from PubChem (CID 153346333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).