1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone

C13H17BrO2 — CID 114329778

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone
SMILESCc1cc(C(=O)COC(C)C)cc(C)c1Br
InChIInChI=1S/C13H17BrO2/c1-8(2)16-7-12(15)11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3
InChIKeySLQMPKBGEODKRK-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone

1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone (PubChem CID 114329778) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone
PubChem CID114329778
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone
SMILESCc1cc(C(=O)COC(C)C)cc(C)c1Br
InChIInChI=1S/C13H17BrO2/c1-8(2)16-7-12(15)11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3
InChIKeySLQMPKBGEODKRK-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone (CID 114329778) is 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone is Cc1cc(C(=O)COC(C)C)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone?
The InChIKey is SLQMPKBGEODKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8(2)16-7-12(15)11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone?
1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone has a molecular weight of 285.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone is sourced from PubChem (CID 114329778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).