CID 136879959

C13H26BO2 — CID 136879959

IUPAC—
SMILESCCCCCCCCC1CC(C)(C)O[B]O1
InChIInChI=1S/C13H26BO2/c1-4-5-6-7-8-9-10-12-11-13(2,3)16-14-15-12/h12H,4-11H2,1-3H3
InChIKeyHPVNWYMNWRAZMN-UHFFFAOYSA-N
MW225.16 g/mol
LogP3.86
Rot. Bonds7

About CID 136879959

CID 136879959 (PubChem CID 136879959) has the molecular formula C13H26BO2 and a molecular weight of 225.16 g/mol.

Molecular Properties

Compound NameCID 136879959
PubChem CID136879959
Molecular FormulaC13H26BO2
Molecular Weight225.16 g/mol
Exact Mass225.20
IUPAC Name—
SMILESCCCCCCCCC1CC(C)(C)O[B]O1
InChIInChI=1S/C13H26BO2/c1-4-5-6-7-8-9-10-12-11-13(2,3)16-14-15-12/h12H,4-11H2,1-3H3
InChIKeyHPVNWYMNWRAZMN-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 136879959?
The IUPAC name of CID 136879959 (CID 136879959) is not available.
What is the SMILES notation for CID 136879959?
The canonical SMILES for CID 136879959 is CCCCCCCCC1CC(C)(C)O[B]O1.
What is the InChIKey of CID 136879959?
The InChIKey is HPVNWYMNWRAZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BO2/c1-4-5-6-7-8-9-10-12-11-13(2,3)16-14-15-12/h12H,4-11H2,1-3H3.
What are the key properties of CID 136879959?
CID 136879959 has a molecular weight of 225.16 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136879959 is sourced from PubChem (CID 136879959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).