CID 160889113

C10H23BClO4 — CID 160889113

IUPAC—
SMILESCC(C)(O)C(C)(C)O.O[B]OCCCCCl
InChIInChI=1S/C6H14O2.C4H9BClO2/c1-5(2,7)6(3,4)8;6-3-1-2-4-8-5-7/h7-8H,1-4H3;7H,1-4H2
InChIKeyZCGVMQIIZMMKIU-UHFFFAOYSA-N
MW253.55 g/mol
LogP1.08
Rot. Bonds6

About CID 160889113

CID 160889113 (PubChem CID 160889113) has the molecular formula C10H23BClO4 and a molecular weight of 253.55 g/mol.

Molecular Properties

Compound NameCID 160889113
PubChem CID160889113
Molecular FormulaC10H23BClO4
Molecular Weight253.55 g/mol
Exact Mass253.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.O[B]OCCCCCl
InChIInChI=1S/C6H14O2.C4H9BClO2/c1-5(2,7)6(3,4)8;6-3-1-2-4-8-5-7/h7-8H,1-4H3;7H,1-4H2
InChIKeyZCGVMQIIZMMKIU-UHFFFAOYSA-N
XLogP1.08
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160889113?
The IUPAC name of CID 160889113 (CID 160889113) is not available.
What is the SMILES notation for CID 160889113?
The canonical SMILES for CID 160889113 is CC(C)(O)C(C)(C)O.O[B]OCCCCCl.
What is the InChIKey of CID 160889113?
The InChIKey is ZCGVMQIIZMMKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H9BClO2/c1-5(2,7)6(3,4)8;6-3-1-2-4-8-5-7/h7-8H,1-4H3;7H,1-4H2.
What are the key properties of CID 160889113?
CID 160889113 has a molecular weight of 253.55 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160889113 is sourced from PubChem (CID 160889113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).