CID 91258753

C9H17BO3 — CID 91258753

IUPAC—
SMILES[B]C1OC(COC)C(OC)C1CC
InChIInChI=1S/C9H17BO3/c1-4-6-8(12-3)7(5-11-2)13-9(6)10/h6-9H,4-5H2,1-3H3
InChIKeyQMBHHCVACJMUDN-UHFFFAOYSA-N
MW184.04 g/mol
LogP0.57
Rot. Bonds4

About CID 91258753

CID 91258753 (PubChem CID 91258753) has the molecular formula C9H17BO3 and a molecular weight of 184.04 g/mol.

Molecular Properties

Compound NameCID 91258753
PubChem CID91258753
Molecular FormulaC9H17BO3
Molecular Weight184.04 g/mol
Exact Mass184.13
IUPAC Name—
SMILES[B]C1OC(COC)C(OC)C1CC
InChIInChI=1S/C9H17BO3/c1-4-6-8(12-3)7(5-11-2)13-9(6)10/h6-9H,4-5H2,1-3H3
InChIKeyQMBHHCVACJMUDN-UHFFFAOYSA-N
XLogP0.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 91258753?
The IUPAC name of CID 91258753 (CID 91258753) is not available.
What is the SMILES notation for CID 91258753?
The canonical SMILES for CID 91258753 is [B]C1OC(COC)C(OC)C1CC.
What is the InChIKey of CID 91258753?
The InChIKey is QMBHHCVACJMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO3/c1-4-6-8(12-3)7(5-11-2)13-9(6)10/h6-9H,4-5H2,1-3H3.
What are the key properties of CID 91258753?
CID 91258753 has a molecular weight of 184.04 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91258753 is sourced from PubChem (CID 91258753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).