3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid

C16H22O5 — CID 69346277

IUPAC3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)O)cc1C
InChIInChI=1S/C16H22O5/c1-5-20-15(19)16(3,4)21-13-8-6-12(10-11(13)2)7-9-14(17)18/h6,8,10H,5,7,9H2,1-4H3,(H,17,18)
InChIKeyFDGQQASRQREHKY-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds7

About 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid

3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid (PubChem CID 69346277) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
PubChem CID69346277
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)O)cc1C
InChIInChI=1S/C16H22O5/c1-5-20-15(19)16(3,4)21-13-8-6-12(10-11(13)2)7-9-14(17)18/h6,8,10H,5,7,9H2,1-4H3,(H,17,18)
InChIKeyFDGQQASRQREHKY-UHFFFAOYSA-N
XLogP2.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(2-aminopropyl)-2-methylphenoxy]-2-methylpropanoate
CID 69346234
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
CID 20766027
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
ethyl 2-methyl-2-[2-methyl-4-(1-nitrosoethyl)phenoxy]propanoate
CID 91205348
ethyl 2-methyl-2-[2-methyl-4-(1-oxopropan-2-yl)phenoxy]propanoate
CID 87793687
ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane
CID 162172537
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
CID 58853697
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid (CID 69346277) is 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid is CCOC(=O)C(C)(C)Oc1ccc(CCC(=O)O)cc1C.
What is the InChIKey of 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid?
The InChIKey is FDGQQASRQREHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-20-15(19)16(3,4)21-13-8-6-12(10-11(13)2)7-9-14(17)18/h6,8,10H,5,7,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid?
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid is sourced from PubChem (CID 69346277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).