1-[4-(3-hydroxybutyl)phenyl]propan-2-one

C13H18O2 — CID 117114950

IUPAC1-[4-(3-hydroxybutyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCC(C)O)cc1
InChIInChI=1S/C13H18O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyQGYRYIQMOGWEQB-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-(3-hydroxybutyl)phenyl]propan-2-one

1-[4-(3-hydroxybutyl)phenyl]propan-2-one (PubChem CID 117114950) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[4-(3-hydroxybutyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-hydroxybutyl)phenyl]propan-2-one
PubChem CID117114950
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[4-(3-hydroxybutyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCC(C)O)cc1
InChIInChI=1S/C13H18O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyQGYRYIQMOGWEQB-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one
CID 143513227
1-(4-propylphenyl)propan-2-one
CID 82490574
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
4-(3-hydroxybutyl)benzonitrile
CID 115110861
4-[4-(isocyanatomethyl)phenyl]butan-2-ol
CID 117114720
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
1-(4-ethenylphenyl)propan-2-one
CID 70398942
benzene;1-phenylpropan-2-one
CID 21430852

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxybutyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(3-hydroxybutyl)phenyl]propan-2-one (CID 117114950) is 1-[4-(3-hydroxybutyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(3-hydroxybutyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(3-hydroxybutyl)phenyl]propan-2-one is CC(=O)Cc1ccc(CCC(C)O)cc1.
What is the InChIKey of 1-[4-(3-hydroxybutyl)phenyl]propan-2-one?
The InChIKey is QGYRYIQMOGWEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(14)3-4-12-5-7-13(8-6-12)9-11(2)15/h5-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-(3-hydroxybutyl)phenyl]propan-2-one?
1-[4-(3-hydroxybutyl)phenyl]propan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxybutyl)phenyl]propan-2-one is sourced from PubChem (CID 117114950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).