3-(4-propan-2-ylphenoxy)propanoic acid

C12H16O3 — CID 16777434

IUPAC3-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-9(2)10-3-5-11(6-4-10)15-8-7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyLGUAUHTVKKNVOM-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.66
Rot. Bonds5

About 3-(4-propan-2-ylphenoxy)propanoic acid

3-(4-propan-2-ylphenoxy)propanoic acid (PubChem CID 16777434) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylphenoxy)propanoic acid
PubChem CID16777434
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-9(2)10-3-5-11(6-4-10)15-8-7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyLGUAUHTVKKNVOM-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
N-methyl-3-(4-propan-2-ylphenoxy)propanehydrazide
CID 116820440
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
3-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 19168024
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989531
2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
CID 123103957
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N-(1-aminopropan-2-yl)-3-(4-propan-2-ylphenoxy)propanamide
CID 110834337
3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592967
N-(1-aminopropan-2-yl)-N-methyl-3-(4-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119582078
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-(4-propan-2-ylphenoxy)propanoic acid (CID 16777434) is 3-(4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-(4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-(4-propan-2-ylphenoxy)propanoic acid is CC(C)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is LGUAUHTVKKNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)10-3-5-11(6-4-10)15-8-7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-propan-2-ylphenoxy)propanoic acid?
3-(4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 16777434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).