1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

C15H27Br3O2 — CID 174162217

IUPAC1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CCC(C)CC1
InChIInChI=1S/C15H27Br3O2/c1-12-4-6-13(7-5-12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeySYENCHIWYBVCDB-UHFFFAOYSA-N
MW479.09 g/mol
LogP5.71
Rot. Bonds7

About 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (PubChem CID 174162217) has the molecular formula C15H27Br3O2 and a molecular weight of 479.09 g/mol. Its IUPAC name is 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
PubChem CID174162217
Molecular FormulaC15H27Br3O2
Molecular Weight479.09 g/mol
Exact Mass475.96
IUPAC Name1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CCC(C)CC1
InChIInChI=1S/C15H27Br3O2/c1-12-4-6-13(7-5-12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeySYENCHIWYBVCDB-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 55.71
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 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The IUPAC name of 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (CID 174162217) is 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The canonical SMILES for 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is COCC(CCC(Br)(Br)Br)(COC)C1CCC(C)CC1.
What is the InChIKey of 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The InChIKey is SYENCHIWYBVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Br3O2/c1-12-4-6-13(7-5-12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane has a molecular weight of 479.09 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is sourced from PubChem (CID 174162217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).