3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane

C12H25BrO2 — CID 19985389

IUPAC3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane
SMILESCCC(COC)(COC)C(Br)C(C)(C)C
InChIInChI=1S/C12H25BrO2/c1-7-12(8-14-5,9-15-6)10(13)11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyCECFPEPZKISDGL-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.49
Rot. Bonds6

About 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane

3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane (PubChem CID 19985389) has the molecular formula C12H25BrO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane.

Molecular Properties

Compound Name3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane
PubChem CID19985389
Molecular FormulaC12H25BrO2
Molecular Weight281.23 g/mol
Exact Mass280.10
IUPAC Name3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane
SMILESCCC(COC)(COC)C(Br)C(C)(C)C
InChIInChI=1S/C12H25BrO2/c1-7-12(8-14-5,9-15-6)10(13)11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyCECFPEPZKISDGL-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.49
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 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane?
The IUPAC name of 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane (CID 19985389) is 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane.
What is the SMILES notation for 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane?
The canonical SMILES for 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane is CCC(COC)(COC)C(Br)C(C)(C)C.
What is the InChIKey of 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane?
The InChIKey is CECFPEPZKISDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO2/c1-7-12(8-14-5,9-15-6)10(13)11(2,3)4/h10H,7-9H2,1-6H3.
What are the key properties of 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane?
3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane has a molecular weight of 281.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane is sourced from PubChem (CID 19985389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).