2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid

C20H28O3 — CID 118599659

IUPAC2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
SMILESCCC(Oc1ccccc1)(C(=O)O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H28O3/c1-5-20(17(21)22,23-15-9-7-6-8-10-15)16-13-14-11-12-19(16,4)18(14,2)3/h6-10,14,16H,5,11-13H2,1-4H3,(H,21,22)
InChIKeyABKXCKYRHADONJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.76
Rot. Bonds5

About 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid

2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid (PubChem CID 118599659) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid.

Molecular Properties

Compound Name2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
PubChem CID118599659
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
SMILESCCC(Oc1ccccc1)(C(=O)O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H28O3/c1-5-20(17(21)22,23-15-9-7-6-8-10-15)16-13-14-11-12-19(16,4)18(14,2)3/h6-10,14,16H,5,11-13H2,1-4H3,(H,21,22)
InChIKeyABKXCKYRHADONJ-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenoxyacetic acid;1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 144677334
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700
2-phenoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 2921422
3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
CID 175720812
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67784339
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
CID 141410089
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
2-cyclohexyl-6-(ethylamino)-2-phenoxyhex-4-ynoic acid
CID 70289535
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The IUPAC name of 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid (CID 118599659) is 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid.
What is the SMILES notation for 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The canonical SMILES for 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid is CCC(Oc1ccccc1)(C(=O)O)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
The InChIKey is ABKXCKYRHADONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-20(17(21)22,23-15-9-7-6-8-10-15)16-13-14-11-12-19(16,4)18(14,2)3/h6-10,14,16H,5,11-13H2,1-4H3,(H,21,22).
What are the key properties of 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid?
2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid has a molecular weight of 316.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid is sourced from PubChem (CID 118599659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).