[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate

C16H21F5O4 — CID 57435449

IUPAC[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(=O)OCC(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H21F5O4/c1-10(2)14(23)25-12(11-6-4-3-5-7-11)8-13(22)24-9-15(17,18)16(19,20)21/h11-12H,1,3-9H2,2H3
InChIKeyDVDVOOGULHIWFS-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.19
Rot. Bonds7

About [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate

[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate (PubChem CID 57435449) has the molecular formula C16H21F5O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate
PubChem CID57435449
Molecular FormulaC16H21F5O4
Molecular Weight372.33 g/mol
Exact Mass372.14
IUPAC Name[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(=O)OCC(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H21F5O4/c1-10(2)14(23)25-12(11-6-4-3-5-7-11)8-13(22)24-9-15(17,18)16(19,20)21/h11-12H,1,3-9H2,2H3
InChIKeyDVDVOOGULHIWFS-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate 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 [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate (CID 57435449) is [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(=O)OCC(F)(F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is DVDVOOGULHIWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O4/c1-10(2)14(23)25-12(11-6-4-3-5-7-11)8-13(22)24-9-15(17,18)16(19,20)21/h11-12H,1,3-9H2,2H3.
What are the key properties of [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate?
[1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 372.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 57435449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).