3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc

C12H16O3Zn — CID 175118835

IUPAC3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
SMILESCCOc1cccc(CC(C)C(=O)O)c1.[Zn]
InChIInChI=1S/C12H16O3.Zn/c1-3-15-11-6-4-5-10(8-11)7-9(2)12(13)14;/h4-6,8-9H,3,7H2,1-2H3,(H,13,14);
InChIKeyBADQKOCBNWRWGG-UHFFFAOYSA-N
MW273.65 g/mol
LogP2.35
Rot. Bonds5

About 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc

3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc (PubChem CID 175118835) has the molecular formula C12H16O3Zn and a molecular weight of 273.65 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
PubChem CID175118835
Molecular FormulaC12H16O3Zn
Molecular Weight273.65 g/mol
Exact Mass272.04
IUPAC Name3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
SMILESCCOc1cccc(CC(C)C(=O)O)c1.[Zn]
InChIInChI=1S/C12H16O3.Zn/c1-3-15-11-6-4-5-10(8-11)7-9(2)12(13)14;/h4-6,8-9H,3,7H2,1-2H3,(H,13,14);
InChIKeyBADQKOCBNWRWGG-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
CID 67530586
CID 67530586
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
N-[1-(3-ethoxyphenyl)propan-2-yl]-N-methylacetamide
CID 547381
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496650
1-(3-ethoxyphenyl)-N-methylpropan-2-amine
CID 547093
3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
CID 62337887
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc?
The IUPAC name of 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc (CID 175118835) is 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc.
What is the SMILES notation for 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc?
The canonical SMILES for 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc is CCOc1cccc(CC(C)C(=O)O)c1.[Zn].
What is the InChIKey of 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc?
The InChIKey is BADQKOCBNWRWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.Zn/c1-3-15-11-6-4-5-10(8-11)7-9(2)12(13)14;/h4-6,8-9H,3,7H2,1-2H3,(H,13,14);.
What are the key properties of 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc?
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc has a molecular weight of 273.65 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc is sourced from PubChem (CID 175118835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).