3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid

C14H18O4 — CID 156541712

IUPAC3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-14(2,13(17)18-3)11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyWYVLARXGGIIRQZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds5

About 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid

3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid (PubChem CID 156541712) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
PubChem CID156541712
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-14(2,13(17)18-3)11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyWYVLARXGGIIRQZ-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
CID 57073145
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
CID 162747304
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid (CID 156541712) is 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid is COC(=O)C(C)(C)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid?
The InChIKey is WYVLARXGGIIRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,13(17)18-3)11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid?
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 156541712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).