5-bromo-2-propan-2-yl-1,3-dioxane

C7H13BrO2 — CID 130020603

IUPAC5-bromo-2-propan-2-yl-1,3-dioxane
SMILESCC(C)C1OCC(Br)CO1
InChIInChI=1S/C7H13BrO2/c1-5(2)7-9-3-6(8)4-10-7/h5-7H,3-4H2,1-2H3
InChIKeyIYBLXJJGZUPAQW-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.78
Rot. Bonds1

About 5-bromo-2-propan-2-yl-1,3-dioxane

5-bromo-2-propan-2-yl-1,3-dioxane (PubChem CID 130020603) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-1,3-dioxane
PubChem CID130020603
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name5-bromo-2-propan-2-yl-1,3-dioxane
SMILESCC(C)C1OCC(Br)CO1
InChIInChI=1S/C7H13BrO2/c1-5(2)7-9-3-6(8)4-10-7/h5-7H,3-4H2,1-2H3
InChIKeyIYBLXJJGZUPAQW-UHFFFAOYSA-N
XLogP1.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol
CID 91058137
4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 155296666
2-(3,3-dimethylpent-4-en-2-yl)-5-methyl-1,3-dioxane
CID 89224261
bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate
CID 160585639
2-propan-2-yl-1,3-dioxolan-4-one
CID 11819105
(4R)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine
CID 130730837
(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
CID 23199359
(5-bromooxan-2-yl) acetate
CID 91987610
(4S,5S)-4,5-di(propan-2-yl)-1,3-dioxolane
CID 23266361
1-bromo-3-propan-2-yloxycyclobutane
CID 66344883
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 171620800
2-propan-2-yl-4,5-dihydro-1,3-dioxepine
CID 10953620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-1,3-dioxane?
The IUPAC name of 5-bromo-2-propan-2-yl-1,3-dioxane (CID 130020603) is 5-bromo-2-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 5-bromo-2-propan-2-yl-1,3-dioxane?
The canonical SMILES for 5-bromo-2-propan-2-yl-1,3-dioxane is CC(C)C1OCC(Br)CO1.
What is the InChIKey of 5-bromo-2-propan-2-yl-1,3-dioxane?
The InChIKey is IYBLXJJGZUPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(2)7-9-3-6(8)4-10-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-1,3-dioxane?
5-bromo-2-propan-2-yl-1,3-dioxane has a molecular weight of 209.08 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 130020603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).