4-(bromomethyl)-4-(2-methylpentyl)oxane

C12H23BrO — CID 66049300

IUPAC4-(bromomethyl)-4-(2-methylpentyl)oxane
SMILESCCCC(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO/c1-3-4-11(2)9-12(10-13)5-7-14-8-6-12/h11H,3-10H2,1-2H3
InChIKeyLPEGKXJOFZTQRC-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds5

About 4-(bromomethyl)-4-(2-methylpentyl)oxane

4-(bromomethyl)-4-(2-methylpentyl)oxane (PubChem CID 66049300) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methylpentyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methylpentyl)oxane
PubChem CID66049300
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name4-(bromomethyl)-4-(2-methylpentyl)oxane
SMILESCCCC(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrO/c1-3-4-11(2)9-12(10-13)5-7-14-8-6-12/h11H,3-10H2,1-2H3
InChIKeyLPEGKXJOFZTQRC-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.00
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

[4-(2-methylbutyl)oxan-4-yl]methanol
CID 66024312
4-(bromomethyl)-4-butyloxane
CID 66048650
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
CID 107746910
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
CID 106734558
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
4-ethyl-4-(2-methylpropyl)oxane
CID 58432614
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
3-(bromomethyl)-3-(4-methylpentyl)oxolane
CID 83169759
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
1-(bromomethyl)-2-methyl-1-(2-methylpentyl)cyclopropane
CID 165445765

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-methylpentyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-methylpentyl)oxane (CID 66049300) is 4-(bromomethyl)-4-(2-methylpentyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methylpentyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methylpentyl)oxane is CCCC(C)CC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-methylpentyl)oxane?
The InChIKey is LPEGKXJOFZTQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-3-4-11(2)9-12(10-13)5-7-14-8-6-12/h11H,3-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(2-methylpentyl)oxane?
4-(bromomethyl)-4-(2-methylpentyl)oxane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methylpentyl)oxane is sourced from PubChem (CID 66049300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).