methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate

C15H20O3 — CID 116919228

IUPACmethyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
SMILESCCCc1ccc(C(=O)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C15H20O3/c1-5-6-11-7-9-12(10-8-11)13(16)15(2,3)14(17)18-4/h7-10H,5-6H2,1-4H3
InChIKeyPOPRYNLEOFNGHA-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.02
Rot. Bonds5

About methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate

methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate (PubChem CID 116919228) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
PubChem CID116919228
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
SMILESCCCc1ccc(C(=O)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C15H20O3/c1-5-6-11-7-9-12(10-8-11)13(16)15(2,3)14(17)18-4/h7-10H,5-6H2,1-4H3
InChIKeyPOPRYNLEOFNGHA-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.02
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

2,2-dimethoxy-1-(4-propylphenyl)ethanone
CID 79493319
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
ethane;4-propylbenzoic acid
CID 91047964
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
2-amino-2-phenyl-1-(4-propylphenyl)propan-1-one
CID 116563828
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
2-methyl-2-piperidin-1-yl-1-(4-propylphenyl)butan-1-one
CID 79059853
5-methoxy-1-(4-propylphenyl)pentane-1,3-dione
CID 43321437
methyl N-[1-(4-propylphenyl)ethylideneamino]carbamate
CID 5002814
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
N'-hydroxy-4-propylbenzohydrazide
CID 18359035

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate (CID 116919228) is methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate is CCCc1ccc(C(=O)C(C)(C)C(=O)OC)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate?
The InChIKey is POPRYNLEOFNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-6-11-7-9-12(10-8-11)13(16)15(2,3)14(17)18-4/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate?
methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate has a molecular weight of 248.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate is sourced from PubChem (CID 116919228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).