CID 174045763

C8H15BO4 — CID 174045763

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)C(O)C1O
InChIInChI=1S/C8H15BO4/c1-4(2)12-3-5-6(10)7(11)8(9)13-5/h4-8,10-11H,3H2,1-2H3/t5-,6?,7?,8-/m1/s1
InChIKeyMCXPQQMXHUXPMN-LFHVAVFRSA-N
MW186.02 g/mol
LogP-0.97
Rot. Bonds3

About CID 174045763

CID 174045763 (PubChem CID 174045763) has the molecular formula C8H15BO4 and a molecular weight of 186.02 g/mol.

Molecular Properties

Compound NameCID 174045763
PubChem CID174045763
Molecular FormulaC8H15BO4
Molecular Weight186.02 g/mol
Exact Mass186.11
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)C(O)C1O
InChIInChI=1S/C8H15BO4/c1-4(2)12-3-5-6(10)7(11)8(9)13-5/h4-8,10-11H,3H2,1-2H3/t5-,6?,7?,8-/m1/s1
InChIKeyMCXPQQMXHUXPMN-LFHVAVFRSA-N
XLogP-0.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.02
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174045763?
The IUPAC name of CID 174045763 (CID 174045763) is not available.
What is the SMILES notation for CID 174045763?
The canonical SMILES for CID 174045763 is [B][C@@H]1O[C@H](COC(C)C)C(O)C1O.
What is the InChIKey of CID 174045763?
The InChIKey is MCXPQQMXHUXPMN-LFHVAVFRSA-N. The full InChI is InChI=1S/C8H15BO4/c1-4(2)12-3-5-6(10)7(11)8(9)13-5/h4-8,10-11H,3H2,1-2H3/t5-,6?,7?,8-/m1/s1.
What are the key properties of CID 174045763?
CID 174045763 has a molecular weight of 186.02 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045763 is sourced from PubChem (CID 174045763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).