CID 20711572

C7H13BO3 — CID 20711572

IUPAC—
SMILES[B]C1CC(OC)C(COC)O1
InChIInChI=1S/C7H13BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h5-7H,3-4H2,1-2H3
InChIKeyPVWMFKJITSIQLS-UHFFFAOYSA-N
MW155.99 g/mol
LogP-0.07
Rot. Bonds3

About CID 20711572

CID 20711572 (PubChem CID 20711572) has the molecular formula C7H13BO3 and a molecular weight of 155.99 g/mol.

Molecular Properties

Compound NameCID 20711572
PubChem CID20711572
Molecular FormulaC7H13BO3
Molecular Weight155.99 g/mol
Exact Mass156.10
IUPAC Name—
SMILES[B]C1CC(OC)C(COC)O1
InChIInChI=1S/C7H13BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h5-7H,3-4H2,1-2H3
InChIKeyPVWMFKJITSIQLS-UHFFFAOYSA-N
XLogP-0.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.99
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 20711572?
The IUPAC name of CID 20711572 (CID 20711572) is not available.
What is the SMILES notation for CID 20711572?
The canonical SMILES for CID 20711572 is [B]C1CC(OC)C(COC)O1.
What is the InChIKey of CID 20711572?
The InChIKey is PVWMFKJITSIQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h5-7H,3-4H2,1-2H3.
What are the key properties of CID 20711572?
CID 20711572 has a molecular weight of 155.99 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20711572 is sourced from PubChem (CID 20711572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).