CID 123408648

C8H16BClO — CID 123408648

IUPAC—
SMILES[B]COC(C)C(CC)C(C)Cl
InChIInChI=1S/C8H16BClO/c1-4-8(6(2)10)7(3)11-5-9/h6-8H,4-5H2,1-3H3
InChIKeyIBPRRDQHEYXONM-UHFFFAOYSA-N
MW174.48 g/mol
LogP2.17
Rot. Bonds5

About CID 123408648

CID 123408648 (PubChem CID 123408648) has the molecular formula C8H16BClO and a molecular weight of 174.48 g/mol.

Molecular Properties

Compound NameCID 123408648
PubChem CID123408648
Molecular FormulaC8H16BClO
Molecular Weight174.48 g/mol
Exact Mass174.10
IUPAC Name—
SMILES[B]COC(C)C(CC)C(C)Cl
InChIInChI=1S/C8H16BClO/c1-4-8(6(2)10)7(3)11-5-9/h6-8H,4-5H2,1-3H3
InChIKeyIBPRRDQHEYXONM-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123408648?
The IUPAC name of CID 123408648 (CID 123408648) is not available.
What is the SMILES notation for CID 123408648?
The canonical SMILES for CID 123408648 is [B]COC(C)C(CC)C(C)Cl.
What is the InChIKey of CID 123408648?
The InChIKey is IBPRRDQHEYXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BClO/c1-4-8(6(2)10)7(3)11-5-9/h6-8H,4-5H2,1-3H3.
What are the key properties of CID 123408648?
CID 123408648 has a molecular weight of 174.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123408648 is sourced from PubChem (CID 123408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).