CID 59533136

C6H14BO — CID 59533136

IUPAC—
SMILESCCC[B]CCCO
InChIInChI=1S/C6H14BO/c1-2-4-7-5-3-6-8/h8H,2-6H2,1H3
InChIKeyWNQUSLVMQNYSLP-UHFFFAOYSA-N
MW112.99 g/mol
LogP1.32
Rot. Bonds5

About CID 59533136

CID 59533136 (PubChem CID 59533136) has the molecular formula C6H14BO and a molecular weight of 112.99 g/mol.

Molecular Properties

Compound NameCID 59533136
PubChem CID59533136
Molecular FormulaC6H14BO
Molecular Weight112.99 g/mol
Exact Mass113.11
IUPAC Name—
SMILESCCC[B]CCCO
InChIInChI=1S/C6H14BO/c1-2-4-7-5-3-6-8/h8H,2-6H2,1H3
InChIKeyWNQUSLVMQNYSLP-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.99
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59533136?
The IUPAC name of CID 59533136 (CID 59533136) is not available.
What is the SMILES notation for CID 59533136?
The canonical SMILES for CID 59533136 is CCC[B]CCCO.
What is the InChIKey of CID 59533136?
The InChIKey is WNQUSLVMQNYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BO/c1-2-4-7-5-3-6-8/h8H,2-6H2,1H3.
What are the key properties of CID 59533136?
CID 59533136 has a molecular weight of 112.99 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59533136 is sourced from PubChem (CID 59533136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).