CID 174040303

C16H28BNO — CID 174040303

IUPAC—
SMILES[B]C1CCCCCC2C(C1)CC1(COC1)N2C(C)C
InChIInChI=1S/C16H28BNO/c1-12(2)18-15-7-5-3-4-6-14(17)8-13(15)9-16(18)10-19-11-16/h12-15H,3-11H2,1-2H3
InChIKeyGJUMACVJWHEMNL-UHFFFAOYSA-N
MW261.22 g/mol
LogP3.17
Rot. Bonds1

About CID 174040303

CID 174040303 (PubChem CID 174040303) has the molecular formula C16H28BNO and a molecular weight of 261.22 g/mol.

Molecular Properties

Compound NameCID 174040303
PubChem CID174040303
Molecular FormulaC16H28BNO
Molecular Weight261.22 g/mol
Exact Mass261.23
IUPAC Name—
SMILES[B]C1CCCCCC2C(C1)CC1(COC1)N2C(C)C
InChIInChI=1S/C16H28BNO/c1-12(2)18-15-7-5-3-4-6-14(17)8-13(15)9-16(18)10-19-11-16/h12-15H,3-11H2,1-2H3
InChIKeyGJUMACVJWHEMNL-UHFFFAOYSA-N
XLogP3.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
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 174040303?
The IUPAC name of CID 174040303 (CID 174040303) is not available.
What is the SMILES notation for CID 174040303?
The canonical SMILES for CID 174040303 is [B]C1CCCCCC2C(C1)CC1(COC1)N2C(C)C.
What is the InChIKey of CID 174040303?
The InChIKey is GJUMACVJWHEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO/c1-12(2)18-15-7-5-3-4-6-14(17)8-13(15)9-16(18)10-19-11-16/h12-15H,3-11H2,1-2H3.
What are the key properties of CID 174040303?
CID 174040303 has a molecular weight of 261.22 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040303 is sourced from PubChem (CID 174040303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).