CID 21302319

C7H13BO3 — CID 21302319

IUPAC—
SMILES[B]C1OC(CO)C(OC)C1C
InChIInChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3
InChIKeyDZZXTJXISMVQQK-UHFFFAOYSA-N
MW155.99 g/mol
LogP-0.48
Rot. Bonds2

About CID 21302319

CID 21302319 (PubChem CID 21302319) has the molecular formula C7H13BO3 and a molecular weight of 155.99 g/mol.

Molecular Properties

Compound NameCID 21302319
PubChem CID21302319
Molecular FormulaC7H13BO3
Molecular Weight155.99 g/mol
Exact Mass156.10
IUPAC Name—
SMILES[B]C1OC(CO)C(OC)C1C
InChIInChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3
InChIKeyDZZXTJXISMVQQK-UHFFFAOYSA-N
XLogP-0.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.99
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
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 21302319?
The IUPAC name of CID 21302319 (CID 21302319) is not available.
What is the SMILES notation for CID 21302319?
The canonical SMILES for CID 21302319 is [B]C1OC(CO)C(OC)C1C.
What is the InChIKey of CID 21302319?
The InChIKey is DZZXTJXISMVQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3.
What are the key properties of CID 21302319?
CID 21302319 has a molecular weight of 155.99 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21302319 is sourced from PubChem (CID 21302319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).