3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one

C16H22O3 — CID 59531109

IUPAC3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one
SMILESCC(=O)CCOc1ccc(C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H22O3/c1-12(17)9-10-19-14-7-5-13(6-8-14)15(18)11-16(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyPTLHPNUVCSEBGN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.66
Rot. Bonds6

About 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one

3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one (PubChem CID 59531109) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one
PubChem CID59531109
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one
SMILESCC(=O)CCOc1ccc(C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H22O3/c1-12(17)9-10-19-14-7-5-13(6-8-14)15(18)11-16(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyPTLHPNUVCSEBGN-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
2-methyl-2-[4-(3-phenoxypropanoyl)phenoxy]propanoic acid
CID 54413560
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
CID 58053064
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one (CID 59531109) is 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one is CC(=O)CCOc1ccc(C(=O)CC(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one?
The InChIKey is PTLHPNUVCSEBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(17)9-10-19-14-7-5-13(6-8-14)15(18)11-16(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one?
3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one is sourced from PubChem (CID 59531109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).