CID 174113391

C17H22B — CID 174113391

IUPAC—
SMILESCCC[B]CCc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C17H22B/c1-2-13-18-14-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h4,6-11H,2-3,5,12-14H2,1H3
InChIKeyHZNNJGSXKJIYOW-UHFFFAOYSA-N
MW237.18 g/mol
LogP4.91
Rot. Bonds6

About CID 174113391

CID 174113391 (PubChem CID 174113391) has the molecular formula C17H22B and a molecular weight of 237.18 g/mol.

Molecular Properties

Compound NameCID 174113391
PubChem CID174113391
Molecular FormulaC17H22B
Molecular Weight237.18 g/mol
Exact Mass237.18
IUPAC Name—
SMILESCCC[B]CCc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C17H22B/c1-2-13-18-14-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h4,6-11H,2-3,5,12-14H2,1H3
InChIKeyHZNNJGSXKJIYOW-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174113391?
The IUPAC name of CID 174113391 (CID 174113391) is not available.
What is the SMILES notation for CID 174113391?
The canonical SMILES for CID 174113391 is CCC[B]CCc1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of CID 174113391?
The InChIKey is HZNNJGSXKJIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22B/c1-2-13-18-14-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h4,6-11H,2-3,5,12-14H2,1H3.
What are the key properties of CID 174113391?
CID 174113391 has a molecular weight of 237.18 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113391 is sourced from PubChem (CID 174113391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).