3,3-dimethyl-5-oxo-2-phenylhexanoic acid

C14H18O3 — CID 54456459

IUPAC3,3-dimethyl-5-oxo-2-phenylhexanoic acid
SMILESCC(=O)CC(C)(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(15)9-14(2,3)12(13(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)
InChIKeyWYNGWFMEHZGEHF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.86
Rot. Bonds5

About 3,3-dimethyl-5-oxo-2-phenylhexanoic acid

3,3-dimethyl-5-oxo-2-phenylhexanoic acid (PubChem CID 54456459) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-2-phenylhexanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-2-phenylhexanoic acid
PubChem CID54456459
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3,3-dimethyl-5-oxo-2-phenylhexanoic acid
SMILESCC(=O)CC(C)(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(15)9-14(2,3)12(13(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)
InChIKeyWYNGWFMEHZGEHF-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
2-hydroxy-2-methyl-4-oxo-3-phenylpentanoic acid
CID 134892401
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
CID 141465013
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-2-phenylhexanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-2-phenylhexanoic acid (CID 54456459) is 3,3-dimethyl-5-oxo-2-phenylhexanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-2-phenylhexanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-2-phenylhexanoic acid is CC(=O)CC(C)(C)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-5-oxo-2-phenylhexanoic acid?
The InChIKey is WYNGWFMEHZGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(15)9-14(2,3)12(13(16)17)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-5-oxo-2-phenylhexanoic acid?
3,3-dimethyl-5-oxo-2-phenylhexanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-2-phenylhexanoic acid is sourced from PubChem (CID 54456459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).