CID 59753789

C9H13BO4 — CID 59753789

IUPAC—
SMILES[B]OCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C9H13BO4/c1-4-7-8(6(11)5-12-10)14-9(2,3)13-7/h4,7-8H,1,5H2,2-3H3/t7-,8+/m0/s1
InChIKeyJFEWBYXXXHCFEJ-JGVFFNPUSA-N
MW196.01 g/mol
LogP0.36
Rot. Bonds4

About CID 59753789

CID 59753789 (PubChem CID 59753789) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol.

Molecular Properties

Compound NameCID 59753789
PubChem CID59753789
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name—
SMILES[B]OCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C9H13BO4/c1-4-7-8(6(11)5-12-10)14-9(2,3)13-7/h4,7-8H,1,5H2,2-3H3/t7-,8+/m0/s1
InChIKeyJFEWBYXXXHCFEJ-JGVFFNPUSA-N
XLogP0.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 50.36
H-Bond Donors ≤ 50
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 59753789?
The IUPAC name of CID 59753789 (CID 59753789) is not available.
What is the SMILES notation for CID 59753789?
The canonical SMILES for CID 59753789 is [B]OCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of CID 59753789?
The InChIKey is JFEWBYXXXHCFEJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13BO4/c1-4-7-8(6(11)5-12-10)14-9(2,3)13-7/h4,7-8H,1,5H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of CID 59753789?
CID 59753789 has a molecular weight of 196.01 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59753789 is sourced from PubChem (CID 59753789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).