3-(bromomethyl)-3-(hexoxymethyl)pentane

C13H27BrO — CID 64998360

IUPAC3-(bromomethyl)-3-(hexoxymethyl)pentane
SMILESCCCCCCOCC(CC)(CC)CBr
InChIInChI=1S/C13H27BrO/c1-4-7-8-9-10-15-12-13(5-2,6-3)11-14/h4-12H2,1-3H3
InChIKeyGJSJJTUVLBLKLF-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds10

About 3-(bromomethyl)-3-(hexoxymethyl)pentane

3-(bromomethyl)-3-(hexoxymethyl)pentane (PubChem CID 64998360) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(hexoxymethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(hexoxymethyl)pentane
PubChem CID64998360
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name3-(bromomethyl)-3-(hexoxymethyl)pentane
SMILESCCCCCCOCC(CC)(CC)CBr
InChIInChI=1S/C13H27BrO/c1-4-7-8-9-10-15-12-13(5-2,6-3)11-14/h4-12H2,1-3H3
InChIKeyGJSJJTUVLBLKLF-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.78
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

4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(hexoxymethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(hexoxymethyl)pentane (CID 64998360) is 3-(bromomethyl)-3-(hexoxymethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(hexoxymethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(hexoxymethyl)pentane is CCCCCCOCC(CC)(CC)CBr.
What is the InChIKey of 3-(bromomethyl)-3-(hexoxymethyl)pentane?
The InChIKey is GJSJJTUVLBLKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-4-7-8-9-10-15-12-13(5-2,6-3)11-14/h4-12H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(hexoxymethyl)pentane?
3-(bromomethyl)-3-(hexoxymethyl)pentane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(hexoxymethyl)pentane is sourced from PubChem (CID 64998360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).