1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one

C15H22O3 — CID 112687937

IUPAC1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCOC(C)(C)C)cc1
InChIInChI=1S/C15H22O3/c1-5-14(16)12-6-8-13(9-7-12)17-10-11-18-15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyVUKDYIGSZUDHAZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one

1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one (PubChem CID 112687937) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
PubChem CID112687937
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCOC(C)(C)C)cc1
InChIInChI=1S/C15H22O3/c1-5-14(16)12-6-8-13(9-7-12)17-10-11-18-15(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyVUKDYIGSZUDHAZ-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.47
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-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
(NZ)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propylidene]hydroxylamine
CID 112589710
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-[4-[6-(4-acetylphenoxy)-2,2,4,4-tetramethylhexoxy]phenyl]propan-1-one
CID 163390615
1-(4-methoxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethanone
CID 112588381
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one (CID 112687937) is 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCOC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one?
The InChIKey is VUKDYIGSZUDHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-14(16)12-6-8-13(9-7-12)17-10-11-18-15(2,3)4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one?
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one is sourced from PubChem (CID 112687937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).