1-(4-acetylphenoxy)heptan-4-one

C15H20O3 — CID 155105083

IUPAC1-(4-acetylphenoxy)heptan-4-one
SMILESCCCC(=O)CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20O3/c1-3-5-14(17)6-4-11-18-15-9-7-13(8-10-15)12(2)16/h7-10H,3-6,11H2,1-2H3
InChIKeyARDJSVACTWKXTH-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.42
Rot. Bonds8

About 1-(4-acetylphenoxy)heptan-4-one

1-(4-acetylphenoxy)heptan-4-one (PubChem CID 155105083) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(4-acetylphenoxy)heptan-4-one.

Molecular Properties

Compound Name1-(4-acetylphenoxy)heptan-4-one
PubChem CID155105083
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(4-acetylphenoxy)heptan-4-one
SMILESCCCC(=O)CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20O3/c1-3-5-14(17)6-4-11-18-15-9-7-13(8-10-15)12(2)16/h7-10H,3-6,11H2,1-2H3
InChIKeyARDJSVACTWKXTH-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.42
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-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
1-phenoxyhexan-3-one
CID 60797707
1-[4-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 75372281

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenoxy)heptan-4-one?
The IUPAC name of 1-(4-acetylphenoxy)heptan-4-one (CID 155105083) is 1-(4-acetylphenoxy)heptan-4-one.
What is the SMILES notation for 1-(4-acetylphenoxy)heptan-4-one?
The canonical SMILES for 1-(4-acetylphenoxy)heptan-4-one is CCCC(=O)CCCOc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenoxy)heptan-4-one?
The InChIKey is ARDJSVACTWKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-5-14(17)6-4-11-18-15-9-7-13(8-10-15)12(2)16/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 1-(4-acetylphenoxy)heptan-4-one?
1-(4-acetylphenoxy)heptan-4-one has a molecular weight of 248.32 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenoxy)heptan-4-one is sourced from PubChem (CID 155105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).