CID 58229828

C11H16BO2 — CID 58229828

IUPAC—
SMILESCc1cc(C)c(C(C)C)cc1O[B]O
InChIInChI=1S/C11H16BO2/c1-7(2)10-6-11(14-12-13)9(4)5-8(10)3/h5-7,13H,1-4H3
InChIKeyLOXYKROODPYOLS-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.33
Rot. Bonds3

About CID 58229828

CID 58229828 (PubChem CID 58229828) has the molecular formula C11H16BO2 and a molecular weight of 191.06 g/mol.

Molecular Properties

Compound NameCID 58229828
PubChem CID58229828
Molecular FormulaC11H16BO2
Molecular Weight191.06 g/mol
Exact Mass191.12
IUPAC Name—
SMILESCc1cc(C)c(C(C)C)cc1O[B]O
InChIInChI=1S/C11H16BO2/c1-7(2)10-6-11(14-12-13)9(4)5-8(10)3/h5-7,13H,1-4H3
InChIKeyLOXYKROODPYOLS-UHFFFAOYSA-N
XLogP2.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.33
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 58229828?
The IUPAC name of CID 58229828 (CID 58229828) is not available.
What is the SMILES notation for CID 58229828?
The canonical SMILES for CID 58229828 is Cc1cc(C)c(C(C)C)cc1O[B]O.
What is the InChIKey of CID 58229828?
The InChIKey is LOXYKROODPYOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BO2/c1-7(2)10-6-11(14-12-13)9(4)5-8(10)3/h5-7,13H,1-4H3.
What are the key properties of CID 58229828?
CID 58229828 has a molecular weight of 191.06 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58229828 is sourced from PubChem (CID 58229828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).