trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate

C16H18O7 — CID 122393835

IUPACtrimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
SMILESCOC(=O)C(CC(=O)c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O7/c1-21-14(18)11(13(15(19)22-2)16(20)23-3)9-12(17)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3
InChIKeyJQNMIBNJFVJJHE-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.01
Rot. Bonds7

About trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate

trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate (PubChem CID 122393835) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
PubChem CID122393835
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Nametrimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
SMILESCOC(=O)C(CC(=O)c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O7/c1-21-14(18)11(13(15(19)22-2)16(20)23-3)9-12(17)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3
InChIKeyJQNMIBNJFVJJHE-UHFFFAOYSA-N
XLogP1.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
CID 122393832
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate?
The IUPAC name of trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate (CID 122393835) is trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate is COC(=O)C(CC(=O)c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate?
The InChIKey is JQNMIBNJFVJJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-21-14(18)11(13(15(19)22-2)16(20)23-3)9-12(17)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3.
What are the key properties of trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate?
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate has a molecular weight of 322.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate is sourced from PubChem (CID 122393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).