5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one

C13H17BrO2 — CID 146007236

IUPAC5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)CCCCBr)c(C)c1
InChIInChI=1S/C13H17BrO2/c1-10-9-11(16-2)6-7-12(10)13(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyVIMHVAGCTBNWSZ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.75
Rot. Bonds6

About 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one

5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one (PubChem CID 146007236) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
PubChem CID146007236
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)CCCCBr)c(C)c1
InChIInChI=1S/C13H17BrO2/c1-10-9-11(16-2)6-7-12(10)13(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyVIMHVAGCTBNWSZ-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

methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 105084772
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
1-(4-methoxy-2-methylphenyl)-2-propoxyethanone
CID 65313550
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
CID 158811647

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one (CID 146007236) is 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one is COc1ccc(C(=O)CCCCBr)c(C)c1.
What is the InChIKey of 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The InChIKey is VIMHVAGCTBNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-10-9-11(16-2)6-7-12(10)13(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one?
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one 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 5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one is sourced from PubChem (CID 146007236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).