[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate

C13H16F6O4 — CID 58455654

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H16F6O4/c1-6(2)10(21)23-7-3-4-9(20)8(5-7)11(22,12(14,15)16)13(17,18)19/h7-9,20,22H,1,3-5H2,2H3
InChIKeyVZRVPLJXARKPHF-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.49
Rot. Bonds3

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate (PubChem CID 58455654) has the molecular formula C13H16F6O4 and a molecular weight of 350.26 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
PubChem CID58455654
Molecular FormulaC13H16F6O4
Molecular Weight350.26 g/mol
Exact Mass350.10
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H16F6O4/c1-6(2)10(21)23-7-3-4-9(20)8(5-7)11(22,12(14,15)16)13(17,18)19/h7-9,20,22H,1,3-5H2,2H3
InChIKeyVZRVPLJXARKPHF-UHFFFAOYSA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 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 [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate (CID 58455654) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate?
The InChIKey is VZRVPLJXARKPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O4/c1-6(2)10(21)23-7-3-4-9(20)8(5-7)11(22,12(14,15)16)13(17,18)19/h7-9,20,22H,1,3-5H2,2H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate has a molecular weight of 350.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58455654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).