CID 159178711

C7H14BO — CID 159178711

IUPAC—
SMILESCC(=O)CC(C)(C)C.[B]
InChIInChI=1S/C7H14O.B/c1-6(8)5-7(2,3)4;/h5H2,1-4H3;
InChIKeyLUPAWGLUWNXCLF-UHFFFAOYSA-N
MW125.00 g/mol
LogP1.63
Rot. Bonds1

About CID 159178711

CID 159178711 (PubChem CID 159178711) has the molecular formula C7H14BO and a molecular weight of 125.00 g/mol.

Molecular Properties

Compound NameCID 159178711
PubChem CID159178711
Molecular FormulaC7H14BO
Molecular Weight125.00 g/mol
Exact Mass125.11
IUPAC Name—
SMILESCC(=O)CC(C)(C)C.[B]
InChIInChI=1S/C7H14O.B/c1-6(8)5-7(2,3)4;/h5H2,1-4H3;
InChIKeyLUPAWGLUWNXCLF-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.00
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 159178711?
The IUPAC name of CID 159178711 (CID 159178711) is not available.
What is the SMILES notation for CID 159178711?
The canonical SMILES for CID 159178711 is CC(=O)CC(C)(C)C.[B].
What is the InChIKey of CID 159178711?
The InChIKey is LUPAWGLUWNXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.B/c1-6(8)5-7(2,3)4;/h5H2,1-4H3;.
What are the key properties of CID 159178711?
CID 159178711 has a molecular weight of 125.00 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159178711 is sourced from PubChem (CID 159178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).