CID 158555375

C5H12BO2 — CID 158555375

IUPAC—
SMILESOCCCCCO.[B]
InChIInChI=1S/C5H12O2.B/c6-4-2-1-3-5-7;/h6-7H,1-5H2;
InChIKeyMBHFJDDKTSHQNB-UHFFFAOYSA-N
MW114.96 g/mol
LogP-0.24
Rot. Bonds4

About CID 158555375

CID 158555375 (PubChem CID 158555375) has the molecular formula C5H12BO2 and a molecular weight of 114.96 g/mol.

Molecular Properties

Compound NameCID 158555375
PubChem CID158555375
Molecular FormulaC5H12BO2
Molecular Weight114.96 g/mol
Exact Mass115.09
IUPAC Name—
SMILESOCCCCCO.[B]
InChIInChI=1S/C5H12O2.B/c6-4-2-1-3-5-7;/h6-7H,1-5H2;
InChIKeyMBHFJDDKTSHQNB-UHFFFAOYSA-N
XLogP-0.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.96
LogP ≤ 5-0.24
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

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
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
hexane-1,6-diol;hydroiodide
CID 175146639
methanediol;pentane-1,5-diol
CID 90027781
methane;tridecane-1,13-diol
CID 174975453
butane-1,4-diol;zinc
CID 170696072

Frequently Asked Questions

What is the IUPAC name of CID 158555375?
The IUPAC name of CID 158555375 (CID 158555375) is not available.
What is the SMILES notation for CID 158555375?
The canonical SMILES for CID 158555375 is OCCCCCO.[B].
What is the InChIKey of CID 158555375?
The InChIKey is MBHFJDDKTSHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.B/c6-4-2-1-3-5-7;/h6-7H,1-5H2;.
What are the key properties of CID 158555375?
CID 158555375 has a molecular weight of 114.96 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158555375 is sourced from PubChem (CID 158555375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).