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

C16H22O4 — CID 156541484

IUPAC3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-15(2,13(17)18)10-11-6-8-12(9-7-11)16(3,4)14(19)20-5/h6-9H,10H2,1-5H3,(H,17,18)
InChIKeyPPNVHPNTKBYZTQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds5

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

3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156541484) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID156541484
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-15(2,13(17)18)10-11-6-8-12(9-7-11)16(3,4)14(19)20-5/h6-9H,10H2,1-5H3,(H,17,18)
InChIKeyPPNVHPNTKBYZTQ-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
CID 141326598
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
CID 91481469
CID 91481469
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid (CID 156541484) is 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid is COC(=O)C(C)(C)c1ccc(CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PPNVHPNTKBYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,13(17)18)10-11-6-8-12(9-7-11)16(3,4)14(19)20-5/h6-9H,10H2,1-5H3,(H,17,18).
What are the key properties of 3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.79, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156541484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).