3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane

C12H24Br2O — CID 106459822

IUPAC3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
SMILESCCCC(CBr)(CBr)CCOCC(C)C
InChIInChI=1S/C12H24Br2O/c1-4-5-12(9-13,10-14)6-7-15-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyXEMLBTZQKVTGDY-UHFFFAOYSA-N
MW344.13 g/mol
LogP4.63
Rot. Bonds9

About 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane

3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane (PubChem CID 106459822) has the molecular formula C12H24Br2O and a molecular weight of 344.13 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
PubChem CID106459822
Molecular FormulaC12H24Br2O
Molecular Weight344.13 g/mol
Exact Mass342.02
IUPAC Name3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
SMILESCCCC(CBr)(CBr)CCOCC(C)C
InChIInChI=1S/C12H24Br2O/c1-4-5-12(9-13,10-14)6-7-15-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyXEMLBTZQKVTGDY-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
CID 106459603
4,4-bis(bromomethyl)heptane
CID 79004116
1-bromo-2,2-bis(bromomethyl)pentane
CID 88845529
2-methyl-2-[2-(2-methylpropoxy)ethyl]pentan-1-ol
CID 106459431
4-(bromomethyl)-4-(2-propan-2-yloxyethoxymethyl)heptane
CID 65006184
2-ethyl-2-[2-(2-methylpropoxy)ethyl]hexan-1-amine
CID 106456779
N-tert-butyl-2-methyl-2-[2-(2-methylpropoxy)ethyl]pentan-1-amine
CID 106456865
3,3-dimethyl-1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butane
CID 167646530
[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
CID 106459607
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
3-(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459617
2,2-dimethyl-1-(2-methylpropoxy)pentane
CID 88914355

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane?
The IUPAC name of 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane (CID 106459822) is 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane.
What is the SMILES notation for 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane?
The canonical SMILES for 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane is CCCC(CBr)(CBr)CCOCC(C)C.
What is the InChIKey of 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane?
The InChIKey is XEMLBTZQKVTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Br2O/c1-4-5-12(9-13,10-14)6-7-15-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane?
3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane has a molecular weight of 344.13 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane is sourced from PubChem (CID 106459822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).