3-(bromomethyl)-3-hexyloxane

C12H23BrO — CID 66041468

IUPAC3-(bromomethyl)-3-hexyloxane
SMILESCCCCCCC1(CBr)CCCOC1
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-7-12(10-13)8-6-9-14-11-12/h2-11H2,1H3
InChIKeyDGDURUOHLFWJPM-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds6

About 3-(bromomethyl)-3-hexyloxane

3-(bromomethyl)-3-hexyloxane (PubChem CID 66041468) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-(bromomethyl)-3-hexyloxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-hexyloxane
PubChem CID66041468
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name3-(bromomethyl)-3-hexyloxane
SMILESCCCCCCC1(CBr)CCCOC1
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-7-12(10-13)8-6-9-14-11-12/h2-11H2,1H3
InChIKeyDGDURUOHLFWJPM-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
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-nonyloxolane
CID 66050745
3,3-dipentyloxane
CID 174267507
(3-octyloxan-3-yl)methanol
CID 66058603
3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
CID 66043475
3-(bromomethyl)-3-(2-ethoxyethyl)oxane
CID 66042265
3-(bromomethyl)-3-(2-ethylhexyl)oxane
CID 66042471
3-octyloxan-3-ol
CID 65148950
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
4-(bromomethyl)-4-butyloxane
CID 66048650
3-pentyloxan-3-ol
CID 65148784

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-hexyloxane?
The IUPAC name of 3-(bromomethyl)-3-hexyloxane (CID 66041468) is 3-(bromomethyl)-3-hexyloxane.
What is the SMILES notation for 3-(bromomethyl)-3-hexyloxane?
The canonical SMILES for 3-(bromomethyl)-3-hexyloxane is CCCCCCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-hexyloxane?
The InChIKey is DGDURUOHLFWJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-3-4-5-7-12(10-13)8-6-9-14-11-12/h2-11H2,1H3.
What are the key properties of 3-(bromomethyl)-3-hexyloxane?
3-(bromomethyl)-3-hexyloxane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-hexyloxane is sourced from PubChem (CID 66041468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).