CID 123144358

C16H28BN2O3 — CID 123144358

IUPAC—
SMILESCN(C)CCCOc1ccc([B]OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C16H28BN2O3/c1-15(2,20)16(3,4)22-17-13-8-9-14(18-12-13)21-11-7-10-19(5)6/h8-9,12,20H,7,10-11H2,1-6H3
InChIKeyISGPCOTUBKBOHD-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.22
Rot. Bonds9

About CID 123144358

CID 123144358 (PubChem CID 123144358) has the molecular formula C16H28BN2O3 and a molecular weight of 307.22 g/mol.

Molecular Properties

Compound NameCID 123144358
PubChem CID123144358
Molecular FormulaC16H28BN2O3
Molecular Weight307.22 g/mol
Exact Mass307.22
IUPAC Name—
SMILESCN(C)CCCOc1ccc([B]OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C16H28BN2O3/c1-15(2,20)16(3,4)22-17-13-8-9-14(18-12-13)21-11-7-10-19(5)6/h8-9,12,20H,7,10-11H2,1-6H3
InChIKeyISGPCOTUBKBOHD-UHFFFAOYSA-N
XLogP1.22
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 123144358?
The IUPAC name of CID 123144358 (CID 123144358) is not available.
What is the SMILES notation for CID 123144358?
The canonical SMILES for CID 123144358 is CN(C)CCCOc1ccc([B]OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of CID 123144358?
The InChIKey is ISGPCOTUBKBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN2O3/c1-15(2,20)16(3,4)22-17-13-8-9-14(18-12-13)21-11-7-10-19(5)6/h8-9,12,20H,7,10-11H2,1-6H3.
What are the key properties of CID 123144358?
CID 123144358 has a molecular weight of 307.22 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123144358 is sourced from PubChem (CID 123144358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).