CID 87503019

C6H11BO — CID 87503019

IUPAC—
SMILES[B]CC(=O)C(C)(C)C
InChIInChI=1S/C6H11BO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKeyWTYVSPPDJIUQHD-UHFFFAOYSA-N
MW109.96 g/mol
LogP1.19
Rot. Bonds1

About CID 87503019

CID 87503019 (PubChem CID 87503019) has the molecular formula C6H11BO and a molecular weight of 109.96 g/mol.

Molecular Properties

Compound NameCID 87503019
PubChem CID87503019
Molecular FormulaC6H11BO
Molecular Weight109.96 g/mol
Exact Mass110.09
IUPAC Name—
SMILES[B]CC(=O)C(C)(C)C
InChIInChI=1S/C6H11BO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKeyWTYVSPPDJIUQHD-UHFFFAOYSA-N
XLogP1.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.96
LogP ≤ 51.19
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 87503019?
The IUPAC name of CID 87503019 (CID 87503019) is not available.
What is the SMILES notation for CID 87503019?
The canonical SMILES for CID 87503019 is [B]CC(=O)C(C)(C)C.
What is the InChIKey of CID 87503019?
The InChIKey is WTYVSPPDJIUQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO/c1-6(2,3)5(8)4-7/h4H2,1-3H3.
What are the key properties of CID 87503019?
CID 87503019 has a molecular weight of 109.96 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87503019 is sourced from PubChem (CID 87503019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).