3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

C17H22O5 — CID 11645188

IUPAC3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(OC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H22O5/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)22-12-7-5-11(21-4)6-8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20)
InChIKeyRUGDDZSQMGBZDS-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.13
Rot. Bonds4

About 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 11645188) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID11645188
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(OC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C17H22O5/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)22-12-7-5-11(21-4)6-8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20)
InChIKeyRUGDDZSQMGBZDS-UHFFFAOYSA-N
XLogP3.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 11645188) is 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid is COc1ccc(OC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is RUGDDZSQMGBZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)22-12-7-5-11(21-4)6-8-12/h5-8,13H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 11645188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).