CID 157069676

C11H22BNO3 — CID 157069676

IUPAC—
SMILES[B]C1CC(OCN(C)C(C)C)C(COC)O1
InChIInChI=1S/C11H22BNO3/c1-8(2)13(3)7-15-9-5-11(12)16-10(9)6-14-4/h8-11H,5-7H2,1-4H3
InChIKeyOBLDYLQJXUFCDK-UHFFFAOYSA-N
MW227.11 g/mol
LogP0.60
Rot. Bonds6

About CID 157069676

CID 157069676 (PubChem CID 157069676) has the molecular formula C11H22BNO3 and a molecular weight of 227.11 g/mol.

Molecular Properties

Compound NameCID 157069676
PubChem CID157069676
Molecular FormulaC11H22BNO3
Molecular Weight227.11 g/mol
Exact Mass227.17
IUPAC Name—
SMILES[B]C1CC(OCN(C)C(C)C)C(COC)O1
InChIInChI=1S/C11H22BNO3/c1-8(2)13(3)7-15-9-5-11(12)16-10(9)6-14-4/h8-11H,5-7H2,1-4H3
InChIKeyOBLDYLQJXUFCDK-UHFFFAOYSA-N
XLogP0.60
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157069676?
The IUPAC name of CID 157069676 (CID 157069676) is not available.
What is the SMILES notation for CID 157069676?
The canonical SMILES for CID 157069676 is [B]C1CC(OCN(C)C(C)C)C(COC)O1.
What is the InChIKey of CID 157069676?
The InChIKey is OBLDYLQJXUFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO3/c1-8(2)13(3)7-15-9-5-11(12)16-10(9)6-14-4/h8-11H,5-7H2,1-4H3.
What are the key properties of CID 157069676?
CID 157069676 has a molecular weight of 227.11 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157069676 is sourced from PubChem (CID 157069676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).