CID 58229821

C11H16BO2 — CID 58229821

IUPAC—
SMILESCCC(C)c1ccc(C)c(O[B]O)c1
InChIInChI=1S/C11H16BO2/c1-4-8(2)10-6-5-9(3)11(7-10)14-12-13/h5-8,13H,4H2,1-3H3
InChIKeyCVFSUMLNMIXFAP-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.41
Rot. Bonds4

About CID 58229821

CID 58229821 (PubChem CID 58229821) has the molecular formula C11H16BO2 and a molecular weight of 191.06 g/mol.

Molecular Properties

Compound NameCID 58229821
PubChem CID58229821
Molecular FormulaC11H16BO2
Molecular Weight191.06 g/mol
Exact Mass191.12
IUPAC Name—
SMILESCCC(C)c1ccc(C)c(O[B]O)c1
InChIInChI=1S/C11H16BO2/c1-4-8(2)10-6-5-9(3)11(7-10)14-12-13/h5-8,13H,4H2,1-3H3
InChIKeyCVFSUMLNMIXFAP-UHFFFAOYSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 58229821?
The IUPAC name of CID 58229821 (CID 58229821) is not available.
What is the SMILES notation for CID 58229821?
The canonical SMILES for CID 58229821 is CCC(C)c1ccc(C)c(O[B]O)c1.
What is the InChIKey of CID 58229821?
The InChIKey is CVFSUMLNMIXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BO2/c1-4-8(2)10-6-5-9(3)11(7-10)14-12-13/h5-8,13H,4H2,1-3H3.
What are the key properties of CID 58229821?
CID 58229821 has a molecular weight of 191.06 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58229821 is sourced from PubChem (CID 58229821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).