1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone

C13H17BrO2 — CID 43504846

IUPAC1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCCCCBr
InChIInChI=1S/C13H17BrO2/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBOKGSDOSDGTNPE-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone

1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone (PubChem CID 43504846) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
PubChem CID43504846
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCCCCBr
InChIInChI=1S/C13H17BrO2/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBOKGSDOSDGTNPE-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
4-(2-acetyl-4-methylphenoxy)-N-methylbutanamide
CID 63891424
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
5-methyl-2-nonoxybenzoic acid
CID 63463067
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone (CID 43504846) is 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone is CC(=O)c1cc(C)ccc1OCCCCBr.
What is the InChIKey of 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone?
The InChIKey is BOKGSDOSDGTNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone?
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone has a molecular weight of 285.18 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone is sourced from PubChem (CID 43504846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).