CID 89015736

C5H12BO2 — CID 89015736

IUPAC—
SMILESCO[B]C(C)CCO
InChIInChI=1S/C5H12BO2/c1-5(3-4-7)6-8-2/h5,7H,3-4H2,1-2H3
InChIKeyXLURTQPWUXSJMM-UHFFFAOYSA-N
MW114.96 g/mol
LogP0.44
Rot. Bonds4

About CID 89015736

CID 89015736 (PubChem CID 89015736) has the molecular formula C5H12BO2 and a molecular weight of 114.96 g/mol.

Molecular Properties

Compound NameCID 89015736
PubChem CID89015736
Molecular FormulaC5H12BO2
Molecular Weight114.96 g/mol
Exact Mass115.09
IUPAC Name—
SMILESCO[B]C(C)CCO
InChIInChI=1S/C5H12BO2/c1-5(3-4-7)6-8-2/h5,7H,3-4H2,1-2H3
InChIKeyXLURTQPWUXSJMM-UHFFFAOYSA-N
XLogP0.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.96
LogP ≤ 50.44
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

Water butanol
CID 22253497
Oxapentane dihydrate
CID 87696329
3-Dimethylboranyloxypropan-1-ol
CID 13527815
n-Butanol methanol
CID 22439470
CID 23218668
CID 23218668
(3-Hydroxypropyl)boronic acid
CID 55255899
(4-Hydroxybutyl)boronic acid
CID 55255900
5-Hydroxypentylboronic acid
CID 55255901
4-Hydroxypentylboronic acid
CID 55255975
CID 58505991
CID 58505991
CID 59533136
CID 59533136
2-(1,3,2-Dioxaborolan-2-yl)butan-1-ol
CID 69674848

Frequently Asked Questions

What is the IUPAC name of CID 89015736?
The IUPAC name of CID 89015736 (CID 89015736) is not available.
What is the SMILES notation for CID 89015736?
The canonical SMILES for CID 89015736 is CO[B]C(C)CCO.
What is the InChIKey of CID 89015736?
The InChIKey is XLURTQPWUXSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BO2/c1-5(3-4-7)6-8-2/h5,7H,3-4H2,1-2H3.
What are the key properties of CID 89015736?
CID 89015736 has a molecular weight of 114.96 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89015736 is sourced from PubChem (CID 89015736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).