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

C18H33Br3O2 — CID 174162226

IUPAC4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C18H33Br3O2/c1-13(2)15-7-6-14(3)10-16(15)17(11-22-4,12-23-5)8-9-18(19,20)21/h13-16H,6-12H2,1-5H3
InChIKeyBLHHEYUEFHZULP-UHFFFAOYSA-N
MW521.17 g/mol
LogP6.59
Rot. Bonds8

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

4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (PubChem CID 174162226) has the molecular formula C18H33Br3O2 and a molecular weight of 521.17 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
PubChem CID174162226
Molecular FormulaC18H33Br3O2
Molecular Weight521.17 g/mol
Exact Mass518.00
IUPAC Name4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(Br)Br)(COC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C18H33Br3O2/c1-13(2)15-7-6-14(3)10-16(15)17(11-22-4,12-23-5)8-9-18(19,20)21/h13-16H,6-12H2,1-5H3
InChIKeyBLHHEYUEFHZULP-UHFFFAOYSA-N
XLogP6.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.17
LogP ≤ 56.59
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 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The IUPAC name of 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (CID 174162226) is 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The canonical SMILES for 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is COCC(CCC(Br)(Br)Br)(COC)C1CC(C)CCC1C(C)C.
What is the InChIKey of 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The InChIKey is BLHHEYUEFHZULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33Br3O2/c1-13(2)15-7-6-14(3)10-16(15)17(11-22-4,12-23-5)8-9-18(19,20)21/h13-16H,6-12H2,1-5H3.
What are the key properties of 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane has a molecular weight of 521.17 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is sourced from PubChem (CID 174162226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).