4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one

C14H20O3 — CID 59531182

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
SMILESCC(=O)CCOc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-11(15)9-10-16-12-5-7-13(8-6-12)17-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyNNLKJUAASCOMLN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.22
Rot. Bonds5

About 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one

4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one (PubChem CID 59531182) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
PubChem CID59531182
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
SMILESCC(=O)CCOc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-11(15)9-10-16-12-5-7-13(8-6-12)17-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyNNLKJUAASCOMLN-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one
CID 59531109
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
CID 19835225
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
ethene;1-ethoxy-4-[(2-methylpropan-2-yl)oxy]benzene
CID 174706040
N-[(2-methylpropan-2-yl)oxy]-3-phenoxypropanamide
CID 82724045
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one (CID 59531182) is 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one is CC(=O)CCOc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one?
The InChIKey is NNLKJUAASCOMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(15)9-10-16-12-5-7-13(8-6-12)17-14(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one?
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one is sourced from PubChem (CID 59531182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).