methyl 3-(4-tert-butylphenyl)-3-oxopropanoate

C14H18O3 — CID 2757311

IUPACmethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4/h5-8H,9H2,1-4H3
InChIKeySZYLQWHNAKARMD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.73
Rot. Bonds3

About methyl 3-(4-tert-butylphenyl)-3-oxopropanoate

methyl 3-(4-tert-butylphenyl)-3-oxopropanoate (PubChem CID 2757311) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
PubChem CID2757311
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4/h5-8H,9H2,1-4H3
InChIKeySZYLQWHNAKARMD-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.73
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

1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
CID 59759171
CID 59759171
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
CID 115174195
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
CID 163212628

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-3-oxopropanoate (CID 2757311) is methyl 3-(4-tert-butylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The InChIKey is SZYLQWHNAKARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate has a molecular weight of 234.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-3-oxopropanoate is sourced from PubChem (CID 2757311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).