CID 22139456

C6H14B2O2 — CID 22139456

IUPAC—
SMILESCC(C)(O)C(C)(C)O.[B][B]
InChIInChI=1S/C6H14O2.B2/c1-5(2,7)6(3,4)8;1-2/h7-8H,1-4H3;
InChIKeyDNTFDHZECDECMP-UHFFFAOYSA-N
MW139.80 g/mol
LogP-0.23
Rot. Bonds1

About CID 22139456

CID 22139456 (PubChem CID 22139456) has the molecular formula C6H14B2O2 and a molecular weight of 139.80 g/mol.

Molecular Properties

Compound NameCID 22139456
PubChem CID22139456
Molecular FormulaC6H14B2O2
Molecular Weight139.80 g/mol
Exact Mass140.12
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.[B][B]
InChIInChI=1S/C6H14O2.B2/c1-5(2,7)6(3,4)8;1-2/h7-8H,1-4H3;
InChIKeyDNTFDHZECDECMP-UHFFFAOYSA-N
XLogP-0.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.80
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
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 22139456?
The IUPAC name of CID 22139456 (CID 22139456) is not available.
What is the SMILES notation for CID 22139456?
The canonical SMILES for CID 22139456 is CC(C)(O)C(C)(C)O.[B][B].
What is the InChIKey of CID 22139456?
The InChIKey is DNTFDHZECDECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.B2/c1-5(2,7)6(3,4)8;1-2/h7-8H,1-4H3;.
What are the key properties of CID 22139456?
CID 22139456 has a molecular weight of 139.80 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22139456 is sourced from PubChem (CID 22139456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).