3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate

C15H16F3O5- — CID 170682087

IUPAC3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate
SMILESCOC(Oc1cc(C(=O)[O-])ccc1OC(F)(F)F)C1CCCC1
InChIInChI=1S/C15H17F3O5/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)23-15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyVIEWDKGZFSYXJL-UHFFFAOYSA-M
MW333.28 g/mol
LogP2.49
Rot. Bonds6

About 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate

3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate (PubChem CID 170682087) has the molecular formula C15H16F3O5- and a molecular weight of 333.28 g/mol. Its IUPAC name is 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate
PubChem CID170682087
Molecular FormulaC15H16F3O5-
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Name3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate
SMILESCOC(Oc1cc(C(=O)[O-])ccc1OC(F)(F)F)C1CCCC1
InChIInChI=1S/C15H17F3O5/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)23-15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyVIEWDKGZFSYXJL-UHFFFAOYSA-M
XLogP2.49
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate?
The IUPAC name of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate (CID 170682087) is 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate?
The canonical SMILES for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate is COC(Oc1cc(C(=O)[O-])ccc1OC(F)(F)F)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate?
The InChIKey is VIEWDKGZFSYXJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F3O5/c1-21-14(9-4-2-3-5-9)22-12-8-10(13(19)20)6-7-11(12)23-15(16,17)18/h6-9,14H,2-5H2,1H3,(H,19,20)/p-1.
What are the key properties of 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate?
3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate has a molecular weight of 333.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).