3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid

C14H18O5 — CID 59956314

IUPAC3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
SMILESCOc1ccc(C(C)(CC(=O)O)C(C)=O)cc1OC
InChIInChI=1S/C14H18O5/c1-9(15)14(2,8-13(16)17)10-5-6-11(18-3)12(7-10)19-4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyDLRBXUVROHGOBP-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.03
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid

3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid (PubChem CID 59956314) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
PubChem CID59956314
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
SMILESCOc1ccc(C(C)(CC(=O)O)C(C)=O)cc1OC
InChIInChI=1S/C14H18O5/c1-9(15)14(2,8-13(16)17)10-5-6-11(18-3)12(7-10)19-4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyDLRBXUVROHGOBP-UHFFFAOYSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-2,4-dimethylpentanoic acid
CID 112519730
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110441193
N-[(2R)-3-(3,4-dimethoxyphenyl)-3-methylbutan-2-yl]acetamide
CID 125463917
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
2-(diethylamino)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 43803665
3-amino-3-(5-tert-butyl-2-methoxyphenyl)butanoic acid
CID 82160103
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
CID 65233704
2-amino-2-(3,4-dimethoxyphenyl)butanoic acid
CID 3996118

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid (CID 59956314) is 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid is COc1ccc(C(C)(CC(=O)O)C(C)=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid?
The InChIKey is DLRBXUVROHGOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(15)14(2,8-13(16)17)10-5-6-11(18-3)12(7-10)19-4/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid?
3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid is sourced from PubChem (CID 59956314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).