CID 169187680

C7H15BO2 — CID 169187680

IUPAC—
SMILESCC.[B]C1CC[C@@H](CO)O1
InChIInChI=1S/C5H9BO2.C2H6/c6-5-2-1-4(3-7)8-5;1-2/h4-5,7H,1-3H2;1-2H3/t4-,5?;/m0./s1
InChIKeySSJOKIDZLSYXRM-PHHGQXFYSA-N
MW142.01 g/mol
LogP0.68
Rot. Bonds1

About CID 169187680

CID 169187680 (PubChem CID 169187680) has the molecular formula C7H15BO2 and a molecular weight of 142.01 g/mol.

Molecular Properties

Compound NameCID 169187680
PubChem CID169187680
Molecular FormulaC7H15BO2
Molecular Weight142.01 g/mol
Exact Mass142.12
IUPAC Name—
SMILESCC.[B]C1CC[C@@H](CO)O1
InChIInChI=1S/C5H9BO2.C2H6/c6-5-2-1-4(3-7)8-5;1-2/h4-5,7H,1-3H2;1-2H3/t4-,5?;/m0./s1
InChIKeySSJOKIDZLSYXRM-PHHGQXFYSA-N
XLogP0.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.01
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
[(2R,5S)-5-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]oxolan-2-yl]methanol
CID 57325873
ethane;(5-propan-2-yloxolan-2-yl)methanol
CID 170570841
ethane-1,2-diamine;[5-(hydroxymethyl)oxolan-2-yl]methanol
CID 174792194
[(2R)-5-(dimethylamino)oxolan-2-yl]methanol
CID 59319470
[(2R,5R)-5-tert-butyloxolan-2-yl]methanol
CID 14506377
6-(hydroxymethyl)oxane-2,3-diol
CID 22415851
[5-(oxiran-2-yl)oxolan-2-yl]methanol
CID 123518659
[(2S,6R)-6-amino-5-fluoro-5-methyloxan-2-yl]methanol
CID 145336693
CID 174319424
CID 174319424
(5,5-difluoro-6-methyloxan-2-yl)methanol
CID 171531904
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830

Frequently Asked Questions

What is the IUPAC name of CID 169187680?
The IUPAC name of CID 169187680 (CID 169187680) is not available.
What is the SMILES notation for CID 169187680?
The canonical SMILES for CID 169187680 is CC.[B]C1CC[C@@H](CO)O1.
What is the InChIKey of CID 169187680?
The InChIKey is SSJOKIDZLSYXRM-PHHGQXFYSA-N. The full InChI is InChI=1S/C5H9BO2.C2H6/c6-5-2-1-4(3-7)8-5;1-2/h4-5,7H,1-3H2;1-2H3/t4-,5?;/m0./s1.
What are the key properties of CID 169187680?
CID 169187680 has a molecular weight of 142.01 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169187680 is sourced from PubChem (CID 169187680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).