CID 22965235

C9H17BO6P- — CID 22965235

IUPAC—
SMILES[B]C1CC(OC(C)C)C(COP(=O)([O-])OC)O1
InChIInChI=1S/C9H18BO6P/c1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3/h6-9H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyBUKYPWWRXWMDLZ-UHFFFAOYSA-M
MW263.01 g/mol
LogP0.19
Rot. Bonds6

About CID 22965235

CID 22965235 (PubChem CID 22965235) has the molecular formula C9H17BO6P- and a molecular weight of 263.01 g/mol.

Molecular Properties

Compound NameCID 22965235
PubChem CID22965235
Molecular FormulaC9H17BO6P-
Molecular Weight263.01 g/mol
Exact Mass263.09
IUPAC Name—
SMILES[B]C1CC(OC(C)C)C(COP(=O)([O-])OC)O1
InChIInChI=1S/C9H18BO6P/c1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3/h6-9H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyBUKYPWWRXWMDLZ-UHFFFAOYSA-M
XLogP0.19
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.01
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22965235?
The IUPAC name of CID 22965235 (CID 22965235) is not available.
What is the SMILES notation for CID 22965235?
The canonical SMILES for CID 22965235 is [B]C1CC(OC(C)C)C(COP(=O)([O-])OC)O1.
What is the InChIKey of CID 22965235?
The InChIKey is BUKYPWWRXWMDLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18BO6P/c1-6(2)15-7-4-9(10)16-8(7)5-14-17(11,12)13-3/h6-9H,4-5H2,1-3H3,(H,11,12)/p-1.
What are the key properties of CID 22965235?
CID 22965235 has a molecular weight of 263.01 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22965235 is sourced from PubChem (CID 22965235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).