CID 174009392

C14H22BO3 — CID 174009392

IUPAC—
SMILESCOc1ccc([B]OC(C)(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C14H22BO3/c1-10-9-11(17-6)7-8-12(10)15-18-14(4,5)13(2,3)16/h7-9,16H,1-6H3
InChIKeyIYXDSWJTEMHOMB-UHFFFAOYSA-N
MW249.14 g/mol
LogP1.81
Rot. Bonds5

About CID 174009392

CID 174009392 (PubChem CID 174009392) has the molecular formula C14H22BO3 and a molecular weight of 249.14 g/mol.

Molecular Properties

Compound NameCID 174009392
PubChem CID174009392
Molecular FormulaC14H22BO3
Molecular Weight249.14 g/mol
Exact Mass249.17
IUPAC Name—
SMILESCOc1ccc([B]OC(C)(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C14H22BO3/c1-10-9-11(17-6)7-8-12(10)15-18-14(4,5)13(2,3)16/h7-9,16H,1-6H3
InChIKeyIYXDSWJTEMHOMB-UHFFFAOYSA-N
XLogP1.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174009392?
The IUPAC name of CID 174009392 (CID 174009392) is not available.
What is the SMILES notation for CID 174009392?
The canonical SMILES for CID 174009392 is COc1ccc([B]OC(C)(C)C(C)(C)O)c(C)c1.
What is the InChIKey of CID 174009392?
The InChIKey is IYXDSWJTEMHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BO3/c1-10-9-11(17-6)7-8-12(10)15-18-14(4,5)13(2,3)16/h7-9,16H,1-6H3.
What are the key properties of CID 174009392?
CID 174009392 has a molecular weight of 249.14 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174009392 is sourced from PubChem (CID 174009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).