4-methyl-3-oxo-5-phenylpentanoate

C12H13O3- — CID 23004149

IUPAC4-methyl-3-oxo-5-phenylpentanoate
SMILESCC(Cc1ccccc1)C(=O)CC(=O)[O-]
InChIInChI=1S/C12H14O3/c1-9(11(13)8-12(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/p-1
InChIKeyOGNDLFQREFSXID-UHFFFAOYSA-M
MW205.23 g/mol
LogP0.57
Rot. Bonds5

About 4-methyl-3-oxo-5-phenylpentanoate

4-methyl-3-oxo-5-phenylpentanoate (PubChem CID 23004149) has the molecular formula C12H13O3- and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-methyl-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Name4-methyl-3-oxo-5-phenylpentanoate
PubChem CID23004149
Molecular FormulaC12H13O3-
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name4-methyl-3-oxo-5-phenylpentanoate
SMILESCC(Cc1ccccc1)C(=O)CC(=O)[O-]
InChIInChI=1S/C12H14O3/c1-9(11(13)8-12(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/p-1
InChIKeyOGNDLFQREFSXID-UHFFFAOYSA-M
XLogP0.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
CID 22273752
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
CID 20537348
CID 20537348
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
2-methyl-3-phenylpropanoyl cyanide
CID 130030635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-5-phenylpentanoate?
The IUPAC name of 4-methyl-3-oxo-5-phenylpentanoate (CID 23004149) is 4-methyl-3-oxo-5-phenylpentanoate.
What is the SMILES notation for 4-methyl-3-oxo-5-phenylpentanoate?
The canonical SMILES for 4-methyl-3-oxo-5-phenylpentanoate is CC(Cc1ccccc1)C(=O)CC(=O)[O-].
What is the InChIKey of 4-methyl-3-oxo-5-phenylpentanoate?
The InChIKey is OGNDLFQREFSXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O3/c1-9(11(13)8-12(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-methyl-3-oxo-5-phenylpentanoate?
4-methyl-3-oxo-5-phenylpentanoate has a molecular weight of 205.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 23004149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).