CID 88582545

C16H31BN2O2 — CID 88582545

IUPAC—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(CCC(C)C)CC1
InChIInChI=1S/C16H31BN2O2/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17/h13-14H,3-12,18H2,1-2H3,(H,20,21)
InChIKeyVIFDLWCOWUYPHW-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.28
Rot. Bonds9

About CID 88582545

CID 88582545 (PubChem CID 88582545) has the molecular formula C16H31BN2O2 and a molecular weight of 294.25 g/mol.

Molecular Properties

Compound NameCID 88582545
PubChem CID88582545
Molecular FormulaC16H31BN2O2
Molecular Weight294.25 g/mol
Exact Mass294.25
IUPAC Name—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(CCC(C)C)CC1
InChIInChI=1S/C16H31BN2O2/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17/h13-14H,3-12,18H2,1-2H3,(H,20,21)
InChIKeyVIFDLWCOWUYPHW-UHFFFAOYSA-N
XLogP2.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 88582545?
The IUPAC name of CID 88582545 (CID 88582545) is not available.
What is the SMILES notation for CID 88582545?
The canonical SMILES for CID 88582545 is [B]CCCCC(N)(C(=O)O)C1CCN(CCC(C)C)CC1.
What is the InChIKey of CID 88582545?
The InChIKey is VIFDLWCOWUYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BN2O2/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17/h13-14H,3-12,18H2,1-2H3,(H,20,21).
What are the key properties of CID 88582545?
CID 88582545 has a molecular weight of 294.25 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582545 is sourced from PubChem (CID 88582545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).