CID 59753785

C9H13BO4 — CID 59753785

IUPAC—
SMILES[B]OC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H13BO4/c1-8(2)13-6-3-4-9(11,5-12-10)7(6)14-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyJFBYYYHHCOFYDH-ACLDMZEESA-N
MW196.01 g/mol
LogP-0.09
Rot. Bonds2

About CID 59753785

CID 59753785 (PubChem CID 59753785) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol.

Molecular Properties

Compound NameCID 59753785
PubChem CID59753785
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name—
SMILES[B]OC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H13BO4/c1-8(2)13-6-3-4-9(11,5-12-10)7(6)14-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyJFBYYYHHCOFYDH-ACLDMZEESA-N
XLogP-0.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59753785?
The IUPAC name of CID 59753785 (CID 59753785) is not available.
What is the SMILES notation for CID 59753785?
The canonical SMILES for CID 59753785 is [B]OC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of CID 59753785?
The InChIKey is JFBYYYHHCOFYDH-ACLDMZEESA-N. The full InChI is InChI=1S/C9H13BO4/c1-8(2)13-6-3-4-9(11,5-12-10)7(6)14-8/h3-4,6-7,11H,5H2,1-2H3/t6-,7-,9+/m0/s1.
What are the key properties of CID 59753785?
CID 59753785 has a molecular weight of 196.01 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59753785 is sourced from PubChem (CID 59753785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).