CID 157146691

C4H10BO2 — CID 157146691

IUPAC—
SMILESOCCCCO.[B]
InChIInChI=1S/C4H10O2.B/c5-3-1-2-4-6;/h5-6H,1-4H2;
InChIKeyAKUAURLVJODLBS-UHFFFAOYSA-N
MW100.93 g/mol
LogP-0.63
Rot. Bonds3

About CID 157146691

CID 157146691 (PubChem CID 157146691) has the molecular formula C4H10BO2 and a molecular weight of 100.93 g/mol.

Molecular Properties

Compound NameCID 157146691
PubChem CID157146691
Molecular FormulaC4H10BO2
Molecular Weight100.93 g/mol
Exact Mass101.08
IUPAC Name—
SMILESOCCCCO.[B]
InChIInChI=1S/C4H10O2.B/c5-3-1-2-4-6;/h5-6H,1-4H2;
InChIKeyAKUAURLVJODLBS-UHFFFAOYSA-N
XLogP-0.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.93
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
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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Related Compounds

CID 158555375
CID 158555375
hexane-1,6-diol;octane-1,8-diol
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pentadecane-1,15-diol
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trioctacontane-1,83-diol
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heptane-1,7-diol;nonane-1,9-diol
CID 174499055
butane-1,4-diol;zinc
CID 170696072
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
azane;octakis(butane-1,4-diol)
CID 173377605
hexane-1,6-diol;hydroiodide
CID 175146639
methane;tridecane-1,13-diol
CID 174975453

Frequently Asked Questions

What is the IUPAC name of CID 157146691?
The IUPAC name of CID 157146691 (CID 157146691) is not available.
What is the SMILES notation for CID 157146691?
The canonical SMILES for CID 157146691 is OCCCCO.[B].
What is the InChIKey of CID 157146691?
The InChIKey is AKUAURLVJODLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.B/c5-3-1-2-4-6;/h5-6H,1-4H2;.
What are the key properties of CID 157146691?
CID 157146691 has a molecular weight of 100.93 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157146691 is sourced from PubChem (CID 157146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).