[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate

C30H38O10 — CID 161343239

IUPAC[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1.COC(=O)CC(O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20O5.C15H18O5/c2*1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8,12,16H,9H2,1-4H3;5-8H,9H2,1-4H3
InChIKeyVMYKRHXMCCOTMI-UHFFFAOYSA-N
MW558.62 g/mol
LogP4.62
Rot. Bonds8

About [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate

[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 161343239) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
PubChem CID161343239
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1.COC(=O)CC(O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20O5.C15H18O5/c2*1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8,12,16H,9H2,1-4H3;5-8H,9H2,1-4H3
InChIKeyVMYKRHXMCCOTMI-UHFFFAOYSA-N
XLogP4.62
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
CID 59759171
CID 59759171
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate (CID 161343239) is [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate is COC(=O)CC(=O)c1ccc(OC(=O)C(C)(C)C)cc1.COC(=O)CC(O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is VMYKRHXMCCOTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5.C15H18O5/c2*1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8,12,16H,9H2,1-4H3;5-8H,9H2,1-4H3.
What are the key properties of [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate?
[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 558.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 161343239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).