CID 88968963

C10H13BO4 — CID 88968963

IUPAC—
SMILES[B]c1cc(OC)cc(OC)c1OCOC
InChIInChI=1S/C10H13BO4/c1-12-6-15-10-8(11)4-7(13-2)5-9(10)14-3/h4-5H,6H2,1-3H3
InChIKeyNUFOUGUYNOZGKU-UHFFFAOYSA-N
MW208.02 g/mol
LogP0.48
Rot. Bonds5

About CID 88968963

CID 88968963 (PubChem CID 88968963) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol.

Molecular Properties

Compound NameCID 88968963
PubChem CID88968963
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name—
SMILES[B]c1cc(OC)cc(OC)c1OCOC
InChIInChI=1S/C10H13BO4/c1-12-6-15-10-8(11)4-7(13-2)5-9(10)14-3/h4-5H,6H2,1-3H3
InChIKeyNUFOUGUYNOZGKU-UHFFFAOYSA-N
XLogP0.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.02
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88968963?
The IUPAC name of CID 88968963 (CID 88968963) is not available.
What is the SMILES notation for CID 88968963?
The canonical SMILES for CID 88968963 is [B]c1cc(OC)cc(OC)c1OCOC.
What is the InChIKey of CID 88968963?
The InChIKey is NUFOUGUYNOZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-12-6-15-10-8(11)4-7(13-2)5-9(10)14-3/h4-5H,6H2,1-3H3.
What are the key properties of CID 88968963?
CID 88968963 has a molecular weight of 208.02 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88968963 is sourced from PubChem (CID 88968963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).