1-bromo-4-propan-2-yloxybutan-2-one

C7H13BrO2 — CID 15016566

IUPAC1-bromo-4-propan-2-yloxybutan-2-one
SMILESCC(C)OCCC(=O)CBr
InChIInChI=1S/C7H13BrO2/c1-6(2)10-4-3-7(9)5-8/h6H,3-5H2,1-2H3
InChIKeyVXEXQQZXNUFFCG-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.77
Rot. Bonds5

About 1-bromo-4-propan-2-yloxybutan-2-one

1-bromo-4-propan-2-yloxybutan-2-one (PubChem CID 15016566) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 1-bromo-4-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name1-bromo-4-propan-2-yloxybutan-2-one
PubChem CID15016566
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name1-bromo-4-propan-2-yloxybutan-2-one
SMILESCC(C)OCCC(=O)CBr
InChIInChI=1S/C7H13BrO2/c1-6(2)10-4-3-7(9)5-8/h6H,3-5H2,1-2H3
InChIKeyVXEXQQZXNUFFCG-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.77
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

4-propan-2-yloxy-1-sulfanylbutan-2-one
CID 158803433
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
methyl 3-propan-2-yloxypropanoate
CID 18469515
acetyl 3-propan-2-yloxypropanoate
CID 141070791
1-phenoxy-4-propan-2-yloxybutan-2-one
CID 115001458
1-(2-methylpropoxy)-6-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]hexan-3-one
CID 161342010
1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
CID 147170335
1,3-dibromopropan-2-one;1,1-dimethoxyethane
CID 87680521
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
N-methyl-N-(2-methylpropyl)-3-propan-2-yloxypropanamide
CID 164715630
1-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-one
CID 170040791

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-yloxybutan-2-one?
The IUPAC name of 1-bromo-4-propan-2-yloxybutan-2-one (CID 15016566) is 1-bromo-4-propan-2-yloxybutan-2-one.
What is the SMILES notation for 1-bromo-4-propan-2-yloxybutan-2-one?
The canonical SMILES for 1-bromo-4-propan-2-yloxybutan-2-one is CC(C)OCCC(=O)CBr.
What is the InChIKey of 1-bromo-4-propan-2-yloxybutan-2-one?
The InChIKey is VXEXQQZXNUFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-6(2)10-4-3-7(9)5-8/h6H,3-5H2,1-2H3.
What are the key properties of 1-bromo-4-propan-2-yloxybutan-2-one?
1-bromo-4-propan-2-yloxybutan-2-one has a molecular weight of 209.08 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-yloxybutan-2-one is sourced from PubChem (CID 15016566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).