CID 21302320

C7H13BO3 — CID 21302320

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

About CID 21302320

CID 21302320 (PubChem CID 21302320) has the molecular formula C7H13BO3 and a molecular weight of 155.99 g/mol.

Molecular Properties

Compound NameCID 21302320
PubChem CID21302320
Molecular FormulaC7H13BO3
Molecular Weight155.99 g/mol
Exact Mass156.10
IUPAC Name—
SMILES[B]C1OC(CO)C(C)C1OC
InChIInChI=1S/C7H13BO3/c1-4-5(3-9)11-7(8)6(4)10-2/h4-7,9H,3H2,1-2H3
InChIKeyTXYLQCLMMAWZSJ-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 21302320?
The IUPAC name of CID 21302320 (CID 21302320) is not available.
What is the SMILES notation for CID 21302320?
The canonical SMILES for CID 21302320 is [B]C1OC(CO)C(C)C1OC.
What is the InChIKey of CID 21302320?
The InChIKey is TXYLQCLMMAWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO3/c1-4-5(3-9)11-7(8)6(4)10-2/h4-7,9H,3H2,1-2H3.
What are the key properties of CID 21302320?
CID 21302320 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 21302320 is sourced from PubChem (CID 21302320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).