CID 58183500

C8H16BO2 — CID 58183500

IUPAC—
SMILESCC1[B]C(C)C(C)(O)OCC1
InChIInChI=1S/C8H16BO2/c1-6-4-5-11-8(3,10)7(2)9-6/h6-7,10H,4-5H2,1-3H3
InChIKeyJJARQTKQGNGWHH-UHFFFAOYSA-N
MW155.03 g/mol
LogP1.44
Rot. Bonds

About CID 58183500

CID 58183500 (PubChem CID 58183500) has the molecular formula C8H16BO2 and a molecular weight of 155.03 g/mol.

Molecular Properties

Compound NameCID 58183500
PubChem CID58183500
Molecular FormulaC8H16BO2
Molecular Weight155.03 g/mol
Exact Mass155.12
IUPAC Name—
SMILESCC1[B]C(C)C(C)(O)OCC1
InChIInChI=1S/C8H16BO2/c1-6-4-5-11-8(3,10)7(2)9-6/h6-7,10H,4-5H2,1-3H3
InChIKeyJJARQTKQGNGWHH-UHFFFAOYSA-N
XLogP1.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.03
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 58183500?
The IUPAC name of CID 58183500 (CID 58183500) is not available.
What is the SMILES notation for CID 58183500?
The canonical SMILES for CID 58183500 is CC1[B]C(C)C(C)(O)OCC1.
What is the InChIKey of CID 58183500?
The InChIKey is JJARQTKQGNGWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BO2/c1-6-4-5-11-8(3,10)7(2)9-6/h6-7,10H,4-5H2,1-3H3.
What are the key properties of CID 58183500?
CID 58183500 has a molecular weight of 155.03 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58183500 is sourced from PubChem (CID 58183500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).