2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid

C22H34O3 — CID 19936082

IUPAC2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid
SMILESCC(C)(C)c1cc(CC2CCCC2OCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H34O3/c1-21(2,3)17-11-15(12-18(13-17)22(4,5)6)10-16-8-7-9-19(16)25-14-20(23)24/h11-13,16,19H,7-10,14H2,1-6H3,(H,23,24)
InChIKeyCNAIOIJRUXGWTI-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.09
Rot. Bonds5

About 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid

2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid (PubChem CID 19936082) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid
PubChem CID19936082
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid
SMILESCC(C)(C)c1cc(CC2CCCC2OCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H34O3/c1-21(2,3)17-11-15(12-18(13-17)22(4,5)6)10-16-8-7-9-19(16)25-14-20(23)24/h11-13,16,19H,7-10,14H2,1-6H3,(H,23,24)
InChIKeyCNAIOIJRUXGWTI-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid?
The IUPAC name of 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid (CID 19936082) is 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid?
The canonical SMILES for 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid is CC(C)(C)c1cc(CC2CCCC2OCC(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid?
The InChIKey is CNAIOIJRUXGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-21(2,3)17-11-15(12-18(13-17)22(4,5)6)10-16-8-7-9-19(16)25-14-20(23)24/h11-13,16,19H,7-10,14H2,1-6H3,(H,23,24).
What are the key properties of 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid?
2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid has a molecular weight of 346.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]oxyacetic acid is sourced from PubChem (CID 19936082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).