CID 175968575

C6H18B4O8 — CID 175968575

IUPAC—
SMILESCC(C)(O)C(C)(C)O.O[B]O[B]O.O[B]O[B]O
InChIInChI=1S/C6H14O2.2B2H2O3/c1-5(2,7)6(3,4)8;2*3-1-5-2-4/h7-8H,1-4H3;2*3-4H
InChIKeyGJEJAWGNCWEPPA-UHFFFAOYSA-N
MW261.45 g/mol
LogP-3.36
Rot. Bonds5

About CID 175968575

CID 175968575 (PubChem CID 175968575) has the molecular formula C6H18B4O8 and a molecular weight of 261.45 g/mol.

Molecular Properties

Compound NameCID 175968575
PubChem CID175968575
Molecular FormulaC6H18B4O8
Molecular Weight261.45 g/mol
Exact Mass262.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.O[B]O[B]O.O[B]O[B]O
InChIInChI=1S/C6H14O2.2B2H2O3/c1-5(2,7)6(3,4)8;2*3-1-5-2-4/h7-8H,1-4H3;2*3-4H
InChIKeyGJEJAWGNCWEPPA-UHFFFAOYSA-N
XLogP-3.36
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 5-3.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutane-2,3-diol;hydrobromide
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CID 160889113
CID 160889113
boric acid;bis(2,3-dimethylbutane-2,3-diol)
CID 87113671
2,3-dimethylbutane-2,3-diol;methylboronic acid
CID 86587082
CID 174024407
CID 174024407
2,3-dimethylbutane-2,3-diol;formic acid
CID 57352201
1-deuterio-2,3-dimethylbutane-2,3-diol
CID 175701581
bis(2,3,3-trimethylbutan-2-ol);hydrate
CID 71347639
CID 176947020
CID 176947020
2-methyl-3-silylbutane-2,3-diol
CID 174482175
2,3,3,4,4,5,5,6-octamethylheptane-2,6-diol
CID 155249648
2-methyl-3-methylbutane-2,3-diol
CID 161412790

Frequently Asked Questions

What is the IUPAC name of CID 175968575?
The IUPAC name of CID 175968575 (CID 175968575) is not available.
What is the SMILES notation for CID 175968575?
The canonical SMILES for CID 175968575 is CC(C)(O)C(C)(C)O.O[B]O[B]O.O[B]O[B]O.
What is the InChIKey of CID 175968575?
The InChIKey is GJEJAWGNCWEPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2B2H2O3/c1-5(2,7)6(3,4)8;2*3-1-5-2-4/h7-8H,1-4H3;2*3-4H.
What are the key properties of CID 175968575?
CID 175968575 has a molecular weight of 261.45 g/mol, XLogP of -3.36, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175968575 is sourced from PubChem (CID 175968575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).