[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate

C15H18O5 — CID 20644319

IUPAC[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H18O5/c1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8H,9H2,1-4H3
InChIKeyUCYMYVDSQLFCPJ-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.38
Rot. Bonds4

About [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate

[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 20644319) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
PubChem CID20644319
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H18O5/c1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8H,9H2,1-4H3
InChIKeyUCYMYVDSQLFCPJ-UHFFFAOYSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 161343239
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
CID 59759171
CID 59759171
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate (CID 20644319) is [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate is COC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is UCYMYVDSQLFCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8H,9H2,1-4H3.
What are the key properties of [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 278.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 20644319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).