2,3-dimethyl-4-oxo-6-phenylheptanoic acid

C15H20O3 — CID 79414107

IUPAC2,3-dimethyl-4-oxo-6-phenylheptanoic acid
SMILESCC(CC(=O)C(C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-10(13-7-5-4-6-8-13)9-14(16)11(2)12(3)15(17)18/h4-8,10-12H,9H2,1-3H3,(H,17,18)
InChIKeySRXJWXPLZWRGRI-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.11
Rot. Bonds6

About 2,3-dimethyl-4-oxo-6-phenylheptanoic acid

2,3-dimethyl-4-oxo-6-phenylheptanoic acid (PubChem CID 79414107) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-6-phenylheptanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-6-phenylheptanoic acid
PubChem CID79414107
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,3-dimethyl-4-oxo-6-phenylheptanoic acid
SMILESCC(CC(=O)C(C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-10(13-7-5-4-6-8-13)9-14(16)11(2)12(3)15(17)18/h4-8,10-12H,9H2,1-3H3,(H,17,18)
InChIKeySRXJWXPLZWRGRI-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
(3S)-3-phenylbutanoate
CID 6950118
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
2-methyl-3-phenylbutanoic acid
CID 29759
1,4-diphenylpentane-1,2-dione
CID 141286751
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid
CID 140940953
2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 58351071
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-6-phenylheptanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-6-phenylheptanoic acid (CID 79414107) is 2,3-dimethyl-4-oxo-6-phenylheptanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-6-phenylheptanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-6-phenylheptanoic acid is CC(CC(=O)C(C)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-6-phenylheptanoic acid?
The InChIKey is SRXJWXPLZWRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(13-7-5-4-6-8-13)9-14(16)11(2)12(3)15(17)18/h4-8,10-12H,9H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-6-phenylheptanoic acid?
2,3-dimethyl-4-oxo-6-phenylheptanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-6-phenylheptanoic acid is sourced from PubChem (CID 79414107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).