4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane

C16H29F3O — CID 58813219

IUPAC4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane
SMILESCCCCCCC1CC(CC)CC1COCC(F)(F)F
InChIInChI=1S/C16H29F3O/c1-3-5-6-7-8-14-9-13(4-2)10-15(14)11-20-12-16(17,18)19/h13-15H,3-12H2,1-2H3
InChIKeyBMXQQRMYJVMLBI-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.59
Rot. Bonds9

About 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane

4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane (PubChem CID 58813219) has the molecular formula C16H29F3O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane.

Molecular Properties

Compound Name4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane
PubChem CID58813219
Molecular FormulaC16H29F3O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane
SMILESCCCCCCC1CC(CC)CC1COCC(F)(F)F
InChIInChI=1S/C16H29F3O/c1-3-5-6-7-8-14-9-13(4-2)10-15(14)11-20-12-16(17,18)19/h13-15H,3-12H2,1-2H3
InChIKeyBMXQQRMYJVMLBI-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane?
The IUPAC name of 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane (CID 58813219) is 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane.
What is the SMILES notation for 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane?
The canonical SMILES for 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane is CCCCCCC1CC(CC)CC1COCC(F)(F)F.
What is the InChIKey of 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane?
The InChIKey is BMXQQRMYJVMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O/c1-3-5-6-7-8-14-9-13(4-2)10-15(14)11-20-12-16(17,18)19/h13-15H,3-12H2,1-2H3.
What are the key properties of 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane?
4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane has a molecular weight of 294.40 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-hexyl-2-(2,2,2-trifluoroethoxymethyl)cyclopentane is sourced from PubChem (CID 58813219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).