CID 87987203

C6H15BO4 — CID 87987203

IUPAC—
SMILESCCC(CO)(CO)CO.[B]O
InChIInChI=1S/C6H14O3.BHO/c1-2-6(3-7,4-8)5-9;1-2/h7-9H,2-5H2,1H3;2H
InChIKeyWZRIWPRPJQLCLS-UHFFFAOYSA-N
MW161.99 g/mol
LogP-1.58
Rot. Bonds4

About CID 87987203

CID 87987203 (PubChem CID 87987203) has the molecular formula C6H15BO4 and a molecular weight of 161.99 g/mol.

Molecular Properties

Compound NameCID 87987203
PubChem CID87987203
Molecular FormulaC6H15BO4
Molecular Weight161.99 g/mol
Exact Mass162.11
IUPAC Name—
SMILESCCC(CO)(CO)CO.[B]O
InChIInChI=1S/C6H14O3.BHO/c1-2-6(3-7,4-8)5-9;1-2/h7-9H,2-5H2,1H3;2H
InChIKeyWZRIWPRPJQLCLS-UHFFFAOYSA-N
XLogP-1.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.99
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 87987203?
The IUPAC name of CID 87987203 (CID 87987203) is not available.
What is the SMILES notation for CID 87987203?
The canonical SMILES for CID 87987203 is CCC(CO)(CO)CO.[B]O.
What is the InChIKey of CID 87987203?
The InChIKey is WZRIWPRPJQLCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.BHO/c1-2-6(3-7,4-8)5-9;1-2/h7-9H,2-5H2,1H3;2H.
What are the key properties of CID 87987203?
CID 87987203 has a molecular weight of 161.99 g/mol, XLogP of -1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87987203 is sourced from PubChem (CID 87987203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).