3-(bromomethyl)-3-(2-ethylhexyl)oxane

C14H27BrO — CID 66042471

IUPAC3-(bromomethyl)-3-(2-ethylhexyl)oxane
SMILESCCCCC(CC)CC1(CBr)CCCOC1
InChIInChI=1S/C14H27BrO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3
InChIKeyRPCSJRHRACQGDU-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.78
Rot. Bonds7

About 3-(bromomethyl)-3-(2-ethylhexyl)oxane

3-(bromomethyl)-3-(2-ethylhexyl)oxane (PubChem CID 66042471) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-ethylhexyl)oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-ethylhexyl)oxane
PubChem CID66042471
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name3-(bromomethyl)-3-(2-ethylhexyl)oxane
SMILESCCCCC(CC)CC1(CBr)CCCOC1
InChIInChI=1S/C14H27BrO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3
InChIKeyRPCSJRHRACQGDU-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-3-(2-ethylhexyl)oxane
CID 66033685
3-(bromomethyl)-3-hexyloxane
CID 66041468
3,3-dipentyloxane
CID 174267507
[1-(2-ethylhexyl)cyclohexyl]methanamine
CID 63522503
1-[4-(2-ethylhexyl)oxan-4-yl]-N-methylmethanamine
CID 55131214
1-(bromomethyl)-1-(2-ethylbutyl)cyclohexane
CID 82935181
3-(bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
CID 66043475
3-(bromomethyl)-3-nonyloxolane
CID 66050745
3-(bromomethyl)-3-(2-methylprop-2-enyl)oxane
CID 165445953
3-(bromomethyl)-3-(2-ethoxyethyl)oxane
CID 66042265
N-[[1-(2-ethylhexyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 65195011
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-ethylhexyl)oxane?
The IUPAC name of 3-(bromomethyl)-3-(2-ethylhexyl)oxane (CID 66042471) is 3-(bromomethyl)-3-(2-ethylhexyl)oxane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-ethylhexyl)oxane?
The canonical SMILES for 3-(bromomethyl)-3-(2-ethylhexyl)oxane is CCCCC(CC)CC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-ethylhexyl)oxane?
The InChIKey is RPCSJRHRACQGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-(2-ethylhexyl)oxane?
3-(bromomethyl)-3-(2-ethylhexyl)oxane has a molecular weight of 291.27 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-ethylhexyl)oxane is sourced from PubChem (CID 66042471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).