CID 161132598

C4H8BO2 — CID 161132598

IUPAC—
SMILESOC1CCCO1.[B]
InChIInChI=1S/C4H8O2.B/c5-4-2-1-3-6-4;/h4-5H,1-3H2;
InChIKeyJTWADGWNFAPQLD-UHFFFAOYSA-N
MW98.92 g/mol
LogP-0.27
Rot. Bonds

About CID 161132598

CID 161132598 (PubChem CID 161132598) has the molecular formula C4H8BO2 and a molecular weight of 98.92 g/mol.

Molecular Properties

Compound NameCID 161132598
PubChem CID161132598
Molecular FormulaC4H8BO2
Molecular Weight98.92 g/mol
Exact Mass99.06
IUPAC Name—
SMILESOC1CCCO1.[B]
InChIInChI=1S/C4H8O2.B/c5-4-2-1-3-6-4;/h4-5H,1-3H2;
InChIKeyJTWADGWNFAPQLD-UHFFFAOYSA-N
XLogP-0.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.92
LogP ≤ 5-0.27
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

methane;oxolan-2-ol
CID 174893517
ethene;oxolan-2-ol
CID 175689384
magnesium;ethane;oxan-2-ol;hydrobromide
CID 173423847
oxetan-2-ol
CID 175273147
1,5-dioxocan-2-ol
CID 141332060
magnesium;oxan-2-ol;prop-1-yne
CID 173361213
2-ethoxypropan-2-ol;oxolan-2-ol;propane-2,2-diol
CID 145143848
dioxan-3-ol
CID 11970579
5-hydroxypentanal;oxan-2-ol
CID 16639559
2-silyloxan-3-ol
CID 174848934
6-ethyloxan-2-one;oxan-2-ol
CID 144771613
2-(2-methylprop-1-enyl)oxolane
CID 12735917

Frequently Asked Questions

What is the IUPAC name of CID 161132598?
The IUPAC name of CID 161132598 (CID 161132598) is not available.
What is the SMILES notation for CID 161132598?
The canonical SMILES for CID 161132598 is OC1CCCO1.[B].
What is the InChIKey of CID 161132598?
The InChIKey is JTWADGWNFAPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.B/c5-4-2-1-3-6-4;/h4-5H,1-3H2;.
What are the key properties of CID 161132598?
CID 161132598 has a molecular weight of 98.92 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161132598 is sourced from PubChem (CID 161132598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).