CID 123867930

C12H23BNO2 — CID 123867930

IUPAC—
SMILESCN1CC=C([B]OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C12H23BNO2/c1-11(2,15)12(3,4)16-13-10-6-8-14(5)9-7-10/h6,15H,7-9H2,1-5H3
InChIKeyJQSITTMIPNMVCR-UHFFFAOYSA-N
MW224.13 g/mol
LogP1.39
Rot. Bonds4

About CID 123867930

CID 123867930 (PubChem CID 123867930) has the molecular formula C12H23BNO2 and a molecular weight of 224.13 g/mol.

Molecular Properties

Compound NameCID 123867930
PubChem CID123867930
Molecular FormulaC12H23BNO2
Molecular Weight224.13 g/mol
Exact Mass224.18
IUPAC Name—
SMILESCN1CC=C([B]OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C12H23BNO2/c1-11(2,15)12(3,4)16-13-10-6-8-14(5)9-7-10/h6,15H,7-9H2,1-5H3
InChIKeyJQSITTMIPNMVCR-UHFFFAOYSA-N
XLogP1.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 123867930?
The IUPAC name of CID 123867930 (CID 123867930) is not available.
What is the SMILES notation for CID 123867930?
The canonical SMILES for CID 123867930 is CN1CC=C([B]OC(C)(C)C(C)(C)O)CC1.
What is the InChIKey of CID 123867930?
The InChIKey is JQSITTMIPNMVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BNO2/c1-11(2,15)12(3,4)16-13-10-6-8-14(5)9-7-10/h6,15H,7-9H2,1-5H3.
What are the key properties of CID 123867930?
CID 123867930 has a molecular weight of 224.13 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123867930 is sourced from PubChem (CID 123867930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).