2-cyclobutyl-3-(3-methylphenoxy)propanoic acid

C14H18O3 — CID 117245719

IUPAC2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OCC(C(=O)O)C2CCC2)c1
InChIInChI=1S/C14H18O3/c1-10-4-2-7-12(8-10)17-9-13(14(15)16)11-5-3-6-11/h2,4,7-8,11,13H,3,5-6,9H2,1H3,(H,15,16)
InChIKeyQKPPHYDMZAGTCI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.87
Rot. Bonds5

About 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid

2-cyclobutyl-3-(3-methylphenoxy)propanoic acid (PubChem CID 117245719) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
PubChem CID117245719
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OCC(C(=O)O)C2CCC2)c1
InChIInChI=1S/C14H18O3/c1-10-4-2-7-12(8-10)17-9-13(14(15)16)11-5-3-6-11/h2,4,7-8,11,13H,3,5-6,9H2,1H3,(H,15,16)
InChIKeyQKPPHYDMZAGTCI-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
1-cyclobutyl-2-(3-methylphenoxy)ethanol
CID 117245576
2-cyclohexyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117246043
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
3-(4-chlorophenoxy)-2-cyclobutylpropanoic acid
CID 117245736
3-(3-hydroxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239763
2-(1-ethylpiperidin-4-yl)-3-(3-methoxyphenoxy)propanoic acid
CID 117239780
2-cyclohexyl-3-(2-methylphenoxy)propanoic acid
CID 117246033
3-(4-methylphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239808
3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid
CID 117238346
4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
CID 117242159
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid?
The IUPAC name of 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid (CID 117245719) is 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid?
The canonical SMILES for 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid is Cc1cccc(OCC(C(=O)O)C2CCC2)c1.
What is the InChIKey of 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid?
The InChIKey is QKPPHYDMZAGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-4-2-7-12(8-10)17-9-13(14(15)16)11-5-3-6-11/h2,4,7-8,11,13H,3,5-6,9H2,1H3,(H,15,16).
What are the key properties of 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid?
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-(3-methylphenoxy)propanoic acid is sourced from PubChem (CID 117245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).