CID 21036322

C9H17BO3 — CID 21036322

IUPAC—
SMILES[B]C1OC(COC)C(OC)C1(C)C
InChIInChI=1S/C9H17BO3/c1-9(2)7(12-4)6(5-11-3)13-8(9)10/h6-8H,5H2,1-4H3
InChIKeyHZVAAGGSIWQXMY-UHFFFAOYSA-N
MW184.04 g/mol
LogP0.57
Rot. Bonds3

About CID 21036322

CID 21036322 (PubChem CID 21036322) has the molecular formula C9H17BO3 and a molecular weight of 184.04 g/mol.

Molecular Properties

Compound NameCID 21036322
PubChem CID21036322
Molecular FormulaC9H17BO3
Molecular Weight184.04 g/mol
Exact Mass184.13
IUPAC Name—
SMILES[B]C1OC(COC)C(OC)C1(C)C
InChIInChI=1S/C9H17BO3/c1-9(2)7(12-4)6(5-11-3)13-8(9)10/h6-8H,5H2,1-4H3
InChIKeyHZVAAGGSIWQXMY-UHFFFAOYSA-N
XLogP0.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 50.57
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 21036322?
The IUPAC name of CID 21036322 (CID 21036322) is not available.
What is the SMILES notation for CID 21036322?
The canonical SMILES for CID 21036322 is [B]C1OC(COC)C(OC)C1(C)C.
What is the InChIKey of CID 21036322?
The InChIKey is HZVAAGGSIWQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO3/c1-9(2)7(12-4)6(5-11-3)13-8(9)10/h6-8H,5H2,1-4H3.
What are the key properties of CID 21036322?
CID 21036322 has a molecular weight of 184.04 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21036322 is sourced from PubChem (CID 21036322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).