3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one

C14H16F8O2 — CID 87491295

IUPAC3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one
SMILESCC1=C(OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C14H16F8O2/c1-7-5-10(2,3)6-8(23)9(7)24-14(21,22)13(19,20)12(17,18)11(4,15)16/h5-6H2,1-4H3
InChIKeyAXUYNLFCMMSKLH-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.18
Rot. Bonds5

About 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one

3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one (PubChem CID 87491295) has the molecular formula C14H16F8O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one
PubChem CID87491295
Molecular FormulaC14H16F8O2
Molecular Weight368.26 g/mol
Exact Mass368.10
IUPAC Name3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one
SMILESCC1=C(OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C14H16F8O2/c1-7-5-10(2,3)6-8(23)9(7)24-14(21,22)13(19,20)12(17,18)11(4,15)16/h5-6H2,1-4H3
InChIKeyAXUYNLFCMMSKLH-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one (CID 87491295) is 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one is CC1=C(OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)CC(C)(C)C1.
What is the InChIKey of 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one?
The InChIKey is AXUYNLFCMMSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O2/c1-7-5-10(2,3)6-8(23)9(7)24-14(21,22)13(19,20)12(17,18)11(4,15)16/h5-6H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one?
3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one has a molecular weight of 368.26 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 87491295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).