1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one

C13H18O2 — CID 175087395

IUPAC1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccccc1C(C)(C)O
InChIInChI=1S/C13H18O2/c1-4-7-12(14)10-8-5-6-9-11(10)13(2,3)15/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyJLJJOECFWRRKHW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.90
Rot. Bonds4

About 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one

1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one (PubChem CID 175087395) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
PubChem CID175087395
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccccc1C(C)(C)O
InChIInChI=1S/C13H18O2/c1-4-7-12(14)10-8-5-6-9-11(10)13(2,3)15/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyJLJJOECFWRRKHW-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
CID 114970099
1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
CID 141160289
[2-(2-hydroxypropan-2-yl)phenyl]-phenylmethanone
CID 15254692
1-[2-(diethoxymethoxy)phenyl]butan-1-one
CID 174440855
3-amino-1-[2-(1-hydroxy-2-methylpropan-2-yl)phenyl]propan-1-one
CID 115113429
2-(2-ethylphenyl)propan-2-ol
CID 11958936
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
1-(2-tert-butylphenyl)-3,3-dimethylbutan-1-one
CID 23071301
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
1-phenylbutan-1-one
CID 10315
2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid
CID 18923749

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one?
The IUPAC name of 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one (CID 175087395) is 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one is CCCC(=O)c1ccccc1C(C)(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one?
The InChIKey is JLJJOECFWRRKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-7-12(14)10-8-5-6-9-11(10)13(2,3)15/h5-6,8-9,15H,4,7H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one?
1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one is sourced from PubChem (CID 175087395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).