1-[3-(4-methoxybutoxy)phenyl]ethanone

C13H18O3 — CID 57239152

IUPAC1-[3-(4-methoxybutoxy)phenyl]ethanone
SMILESCOCCCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C13H18O3/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyXEWXFEHERXDNMP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.69
Rot. Bonds7

About 1-[3-(4-methoxybutoxy)phenyl]ethanone

1-[3-(4-methoxybutoxy)phenyl]ethanone (PubChem CID 57239152) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[3-(4-methoxybutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxybutoxy)phenyl]ethanone
PubChem CID57239152
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[3-(4-methoxybutoxy)phenyl]ethanone
SMILESCOCCCCOc1cccc(C(C)=O)c1
InChIInChI=1S/C13H18O3/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyXEWXFEHERXDNMP-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxybutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(4-methoxybutoxy)phenyl]ethanone (CID 57239152) is 1-[3-(4-methoxybutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxybutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-methoxybutoxy)phenyl]ethanone is COCCCCOc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(4-methoxybutoxy)phenyl]ethanone?
The InChIKey is XEWXFEHERXDNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[3-(4-methoxybutoxy)phenyl]ethanone?
1-[3-(4-methoxybutoxy)phenyl]ethanone has a molecular weight of 222.28 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxybutoxy)phenyl]ethanone is sourced from PubChem (CID 57239152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).