[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

C14H25Br3O2 — CID 174162329

IUPAC[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CCCCC1
InChIInChI=1S/C14H25Br3O2/c1-18-10-13(11-19-2,8-9-14(15,16)17)12-6-4-3-5-7-12/h12H,3-11H2,1-2H3
InChIKeyLVYDLPFPKKXEQM-UHFFFAOYSA-N
MW465.06 g/mol
LogP5.46
Rot. Bonds7

About [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (PubChem CID 174162329) has the molecular formula C14H25Br3O2 and a molecular weight of 465.06 g/mol. Its IUPAC name is [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
PubChem CID174162329
Molecular FormulaC14H25Br3O2
Molecular Weight465.06 g/mol
Exact Mass461.94
IUPAC Name[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CCCCC1
InChIInChI=1S/C14H25Br3O2/c1-18-10-13(11-19-2,8-9-14(15,16)17)12-6-4-3-5-7-12/h12H,3-11H2,1-2H3
InChIKeyLVYDLPFPKKXEQM-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.06
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The IUPAC name of [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (CID 174162329) is [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.
What is the SMILES notation for [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The canonical SMILES for [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is COCC(CCC(Br)(Br)Br)(COC)C1CCCCC1.
What is the InChIKey of [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The InChIKey is LVYDLPFPKKXEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Br3O2/c1-18-10-13(11-19-2,8-9-14(15,16)17)12-6-4-3-5-7-12/h12H,3-11H2,1-2H3.
What are the key properties of [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane has a molecular weight of 465.06 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is sourced from PubChem (CID 174162329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).