phenyl 2,2,4-trimethyl-3-oxopentanoate

C14H18O3 — CID 11310865

IUPACphenyl 2,2,4-trimethyl-3-oxopentanoate
SMILESCC(C)C(=O)C(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-10(2)12(15)14(3,4)13(16)17-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyDFVAWFCHTCURBF-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.84
Rot. Bonds4

About phenyl 2,2,4-trimethyl-3-oxopentanoate

phenyl 2,2,4-trimethyl-3-oxopentanoate (PubChem CID 11310865) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is phenyl 2,2,4-trimethyl-3-oxopentanoate.

Molecular Properties

Compound Namephenyl 2,2,4-trimethyl-3-oxopentanoate
PubChem CID11310865
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namephenyl 2,2,4-trimethyl-3-oxopentanoate
SMILESCC(C)C(=O)C(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-10(2)12(15)14(3,4)13(16)17-11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyDFVAWFCHTCURBF-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-amino-2-methylpropanoate
CID 22002021
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
CID 54311201
phenyl acetate;hydroiodide
CID 172788123
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098

Frequently Asked Questions

What is the IUPAC name of phenyl 2,2,4-trimethyl-3-oxopentanoate?
The IUPAC name of phenyl 2,2,4-trimethyl-3-oxopentanoate (CID 11310865) is phenyl 2,2,4-trimethyl-3-oxopentanoate.
What is the SMILES notation for phenyl 2,2,4-trimethyl-3-oxopentanoate?
The canonical SMILES for phenyl 2,2,4-trimethyl-3-oxopentanoate is CC(C)C(=O)C(C)(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2,2,4-trimethyl-3-oxopentanoate?
The InChIKey is DFVAWFCHTCURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)12(15)14(3,4)13(16)17-11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of phenyl 2,2,4-trimethyl-3-oxopentanoate?
phenyl 2,2,4-trimethyl-3-oxopentanoate has a molecular weight of 234.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2,4-trimethyl-3-oxopentanoate is sourced from PubChem (CID 11310865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).