CID 87867329

C6H14B2O — CID 87867329

IUPAC—
SMILESCCC[B]O[B]CCC
InChIInChI=1S/C6H14B2O/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
InChIKeySKWJOPFGQHEZMX-UHFFFAOYSA-N
MW123.80 g/mol
LogP1.90
Rot. Bonds6

About CID 87867329

CID 87867329 (PubChem CID 87867329) has the molecular formula C6H14B2O and a molecular weight of 123.80 g/mol.

Molecular Properties

Compound NameCID 87867329
PubChem CID87867329
Molecular FormulaC6H14B2O
Molecular Weight123.80 g/mol
Exact Mass124.12
IUPAC Name—
SMILESCCC[B]O[B]CCC
InChIInChI=1S/C6H14B2O/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
InChIKeySKWJOPFGQHEZMX-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.80
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87867329?
The IUPAC name of CID 87867329 (CID 87867329) is not available.
What is the SMILES notation for CID 87867329?
The canonical SMILES for CID 87867329 is CCC[B]O[B]CCC.
What is the InChIKey of CID 87867329?
The InChIKey is SKWJOPFGQHEZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14B2O/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3.
What are the key properties of CID 87867329?
CID 87867329 has a molecular weight of 123.80 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87867329 is sourced from PubChem (CID 87867329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).