1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane

C16H30Br2O2 — CID 174162240

IUPAC1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane
SMILESCOCC(CCC(Br)Br)(COC)C1CC(C)CC(C)C1
InChIInChI=1S/C16H30Br2O2/c1-12-7-13(2)9-14(8-12)16(10-19-3,11-20-4)6-5-15(17)18/h12-15H,5-11H2,1-4H3
InChIKeyJWIAWYUKXYSMPW-UHFFFAOYSA-N
MW414.22 g/mol
LogP5.23
Rot. Bonds8

About 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane

1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane (PubChem CID 174162240) has the molecular formula C16H30Br2O2 and a molecular weight of 414.22 g/mol. Its IUPAC name is 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane
PubChem CID174162240
Molecular FormulaC16H30Br2O2
Molecular Weight414.22 g/mol
Exact Mass412.06
IUPAC Name1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane
SMILESCOCC(CCC(Br)Br)(COC)C1CC(C)CC(C)C1
InChIInChI=1S/C16H30Br2O2/c1-12-7-13(2)9-14(8-12)16(10-19-3,11-20-4)6-5-15(17)18/h12-15H,5-11H2,1-4H3
InChIKeyJWIAWYUKXYSMPW-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[5-(4-Bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane
CID 118698922
1-[1-Methoxy-2-(methoxymethyl)-5-methylhexan-2-yl]-3,5-dimethylcyclohexane
CID 170712688
[5,5-Dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 174162109
2-[5-Bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162166
[5-Bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
CID 174162177
[5-Bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
CID 174162182
1-[5,5-Dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane
CID 174162207
1-Methyl-4-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 174162217
4-Methyl-1-propan-2-yl-2-[5,5,5-tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 174162226
1-[1-Methoxy-2-(methoxymethyl)-5-methylhexan-2-yl]-3-methylcyclohexane
CID 174162243
1-[5-Bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane
CID 174162254
[5,5,5-Tribromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 174162329

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane?
The IUPAC name of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane (CID 174162240) is 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane?
The canonical SMILES for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane is COCC(CCC(Br)Br)(COC)C1CC(C)CC(C)C1.
What is the InChIKey of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane?
The InChIKey is JWIAWYUKXYSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30Br2O2/c1-12-7-13(2)9-14(8-12)16(10-19-3,11-20-4)6-5-15(17)18/h12-15H,5-11H2,1-4H3.
What are the key properties of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane?
1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane has a molecular weight of 414.22 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3,5-dimethylcyclohexane is sourced from PubChem (CID 174162240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).