CID 169285047

C9H16BO4 — CID 169285047

IUPAC—
SMILESC[B]C1OC2(COC)COC1C2OC
InChIInChI=1S/C9H16BO4/c1-10-8-6-7(12-3)9(14-8,4-11-2)5-13-6/h6-8H,4-5H2,1-3H3
InChIKeySIIDPYZHNVEPSR-UHFFFAOYSA-N
MW199.03 g/mol
LogP-0.11
Rot. Bonds4

About CID 169285047

CID 169285047 (PubChem CID 169285047) has the molecular formula C9H16BO4 and a molecular weight of 199.03 g/mol.

Molecular Properties

Compound NameCID 169285047
PubChem CID169285047
Molecular FormulaC9H16BO4
Molecular Weight199.03 g/mol
Exact Mass199.11
IUPAC Name—
SMILESC[B]C1OC2(COC)COC1C2OC
InChIInChI=1S/C9H16BO4/c1-10-8-6-7(12-3)9(14-8,4-11-2)5-13-6/h6-8H,4-5H2,1-3H3
InChIKeySIIDPYZHNVEPSR-UHFFFAOYSA-N
XLogP-0.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.03
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
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 169285047?
The IUPAC name of CID 169285047 (CID 169285047) is not available.
What is the SMILES notation for CID 169285047?
The canonical SMILES for CID 169285047 is C[B]C1OC2(COC)COC1C2OC.
What is the InChIKey of CID 169285047?
The InChIKey is SIIDPYZHNVEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BO4/c1-10-8-6-7(12-3)9(14-8,4-11-2)5-13-6/h6-8H,4-5H2,1-3H3.
What are the key properties of CID 169285047?
CID 169285047 has a molecular weight of 199.03 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169285047 is sourced from PubChem (CID 169285047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).