4-oxo-2-phenylhexanoic acid

C12H14O3 — CID 13284198

IUPAC4-oxo-2-phenylhexanoic acid
SMILESCCC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-10(13)8-11(12(14)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,14,15)
InChIKeyWVABBYGZWDWMSU-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.22
Rot. Bonds5

About 4-oxo-2-phenylhexanoic acid

4-oxo-2-phenylhexanoic acid (PubChem CID 13284198) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-oxo-2-phenylhexanoic acid.

Molecular Properties

Compound Name4-oxo-2-phenylhexanoic acid
PubChem CID13284198
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-oxo-2-phenylhexanoic acid
SMILESCCC(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-2-10(13)8-11(12(14)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,14,15)
InChIKeyWVABBYGZWDWMSU-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Benzenepropanoic acid
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Felbinac
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Dexibuprofen
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2-Phenylpropionic acid
CID 10296
Loxoprofen
CID 3965
Esflurbiprofen
CID 72099

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenylhexanoic acid?
The IUPAC name of 4-oxo-2-phenylhexanoic acid (CID 13284198) is 4-oxo-2-phenylhexanoic acid.
What is the SMILES notation for 4-oxo-2-phenylhexanoic acid?
The canonical SMILES for 4-oxo-2-phenylhexanoic acid is CCC(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-2-phenylhexanoic acid?
The InChIKey is WVABBYGZWDWMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-10(13)8-11(12(14)15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,14,15).
What are the key properties of 4-oxo-2-phenylhexanoic acid?
4-oxo-2-phenylhexanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenylhexanoic acid is sourced from PubChem (CID 13284198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).