CID 90297885

C17H22BO2 — CID 90297885

IUPAC—
SMILESCc1ccc2cc([B]OC(C)(C)C(C)(C)O)ccc2c1
InChIInChI=1S/C17H22BO2/c1-12-6-7-14-11-15(9-8-13(14)10-12)18-20-17(4,5)16(2,3)19/h6-11,19H,1-5H3
InChIKeyLGDQIYFOWKAVGL-UHFFFAOYSA-N
MW269.17 g/mol
LogP2.96
Rot. Bonds4

About CID 90297885

CID 90297885 (PubChem CID 90297885) has the molecular formula C17H22BO2 and a molecular weight of 269.17 g/mol.

Molecular Properties

Compound NameCID 90297885
PubChem CID90297885
Molecular FormulaC17H22BO2
Molecular Weight269.17 g/mol
Exact Mass269.17
IUPAC Name—
SMILESCc1ccc2cc([B]OC(C)(C)C(C)(C)O)ccc2c1
InChIInChI=1S/C17H22BO2/c1-12-6-7-14-11-15(9-8-13(14)10-12)18-20-17(4,5)16(2,3)19/h6-11,19H,1-5H3
InChIKeyLGDQIYFOWKAVGL-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.96
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 90297885?
The IUPAC name of CID 90297885 (CID 90297885) is not available.
What is the SMILES notation for CID 90297885?
The canonical SMILES for CID 90297885 is Cc1ccc2cc([B]OC(C)(C)C(C)(C)O)ccc2c1.
What is the InChIKey of CID 90297885?
The InChIKey is LGDQIYFOWKAVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BO2/c1-12-6-7-14-11-15(9-8-13(14)10-12)18-20-17(4,5)16(2,3)19/h6-11,19H,1-5H3.
What are the key properties of CID 90297885?
CID 90297885 has a molecular weight of 269.17 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90297885 is sourced from PubChem (CID 90297885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).