3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

C21H26O3 — CID 139480433

IUPAC3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCC4CC43)CCC2)cc1
InChIInChI=1S/C21H26O3/c22-21(23)11-6-14-4-8-17(9-5-14)24-13-16-2-1-3-18(16)19-10-7-15-12-20(15)19/h4-5,8-9,15,19-20H,1-3,6-7,10-13H2,(H,22,23)
InChIKeyASYOBXGKVAWPCS-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.61
Rot. Bonds7

About 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (PubChem CID 139480433) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
PubChem CID139480433
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCC4CC43)CCC2)cc1
InChIInChI=1S/C21H26O3/c22-21(23)11-6-14-4-8-17(9-5-14)24-13-16-2-1-3-18(16)19-10-7-15-12-20(15)19/h4-5,8-9,15,19-20H,1-3,6-7,10-13H2,(H,22,23)
InChIKeyASYOBXGKVAWPCS-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (CID 139480433) is 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(C3CCC4CC43)CCC2)cc1.
What is the InChIKey of 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The InChIKey is ASYOBXGKVAWPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c22-21(23)11-6-14-4-8-17(9-5-14)24-13-16-2-1-3-18(16)19-10-7-15-12-20(15)19/h4-5,8-9,15,19-20H,1-3,6-7,10-13H2,(H,22,23).
What are the key properties of 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).