4-hydroxy-4-(2-phenylethyl)heptan-2-one

C15H22O2 — CID 59072553

IUPAC4-hydroxy-4-(2-phenylethyl)heptan-2-one
SMILESCCCC(O)(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C15H22O2/c1-3-10-15(17,12-13(2)16)11-9-14-7-5-4-6-8-14/h4-8,17H,3,9-12H2,1-2H3
InChIKeyDYOSUOIGFAPFEM-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.13
Rot. Bonds7

About 4-hydroxy-4-(2-phenylethyl)heptan-2-one

4-hydroxy-4-(2-phenylethyl)heptan-2-one (PubChem CID 59072553) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-hydroxy-4-(2-phenylethyl)heptan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(2-phenylethyl)heptan-2-one
PubChem CID59072553
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-hydroxy-4-(2-phenylethyl)heptan-2-one
SMILESCCCC(O)(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C15H22O2/c1-3-10-15(17,12-13(2)16)11-9-14-7-5-4-6-8-14/h4-8,17H,3,9-12H2,1-2H3
InChIKeyDYOSUOIGFAPFEM-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate
CID 22173596
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-(2-phenylethyl)propane-1,2,3-triol
CID 67654093
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
acetamide;propylbenzene
CID 142238516
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
4,4-dimethyl-7-phenylheptane-2,5-dione
CID 166439938
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
CID 145233908

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-phenylethyl)heptan-2-one?
The IUPAC name of 4-hydroxy-4-(2-phenylethyl)heptan-2-one (CID 59072553) is 4-hydroxy-4-(2-phenylethyl)heptan-2-one.
What is the SMILES notation for 4-hydroxy-4-(2-phenylethyl)heptan-2-one?
The canonical SMILES for 4-hydroxy-4-(2-phenylethyl)heptan-2-one is CCCC(O)(CCc1ccccc1)CC(C)=O.
What is the InChIKey of 4-hydroxy-4-(2-phenylethyl)heptan-2-one?
The InChIKey is DYOSUOIGFAPFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-10-15(17,12-13(2)16)11-9-14-7-5-4-6-8-14/h4-8,17H,3,9-12H2,1-2H3.
What are the key properties of 4-hydroxy-4-(2-phenylethyl)heptan-2-one?
4-hydroxy-4-(2-phenylethyl)heptan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-phenylethyl)heptan-2-one is sourced from PubChem (CID 59072553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).