CID 174032387

C13H26BNO — CID 174032387

IUPAC—
SMILES[B]C(C)CCCC1CCC(C)(COC)N1C
InChIInChI=1S/C13H26BNO/c1-11(14)6-5-7-12-8-9-13(2,10-16-4)15(12)3/h11-12H,5-10H2,1-4H3
InChIKeyRUHLBHZJWPRZNU-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.63
Rot. Bonds6

About CID 174032387

CID 174032387 (PubChem CID 174032387) has the molecular formula C13H26BNO and a molecular weight of 223.17 g/mol.

Molecular Properties

Compound NameCID 174032387
PubChem CID174032387
Molecular FormulaC13H26BNO
Molecular Weight223.17 g/mol
Exact Mass223.21
IUPAC Name—
SMILES[B]C(C)CCCC1CCC(C)(COC)N1C
InChIInChI=1S/C13H26BNO/c1-11(14)6-5-7-12-8-9-13(2,10-16-4)15(12)3/h11-12H,5-10H2,1-4H3
InChIKeyRUHLBHZJWPRZNU-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.63
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 174032387?
The IUPAC name of CID 174032387 (CID 174032387) is not available.
What is the SMILES notation for CID 174032387?
The canonical SMILES for CID 174032387 is [B]C(C)CCCC1CCC(C)(COC)N1C.
What is the InChIKey of CID 174032387?
The InChIKey is RUHLBHZJWPRZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BNO/c1-11(14)6-5-7-12-8-9-13(2,10-16-4)15(12)3/h11-12H,5-10H2,1-4H3.
What are the key properties of CID 174032387?
CID 174032387 has a molecular weight of 223.17 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032387 is sourced from PubChem (CID 174032387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).