[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate

C18H20F12O4 — CID 89187951

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C
InChIInChI=1S/C18H20F12O4/c1-7(2)8(3)12(31)34-11-5-9(13(32,15(19,20)21)16(22,23)24)4-10(6-11)14(33,17(25,26)27)18(28,29)30/h7,9-11,32-33H,3-6H2,1-2H3
InChIKeyMUARGNWAHWLQOD-UHFFFAOYSA-N
MW528.33 g/mol
LogP5.24
Rot. Bonds5

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate (PubChem CID 89187951) has the molecular formula C18H20F12O4 and a molecular weight of 528.33 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
PubChem CID89187951
Molecular FormulaC18H20F12O4
Molecular Weight528.33 g/mol
Exact Mass528.12
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C
InChIInChI=1S/C18H20F12O4/c1-7(2)8(3)12(31)34-11-5-9(13(32,15(19,20)21)16(22,23)24)4-10(6-11)14(33,17(25,26)27)18(28,29)30/h7,9-11,32-33H,3-6H2,1-2H3
InChIKeyMUARGNWAHWLQOD-UHFFFAOYSA-N
XLogP5.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate 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-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate (CID 89187951) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate is C=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate?
The InChIKey is MUARGNWAHWLQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F12O4/c1-7(2)8(3)12(31)34-11-5-9(13(32,15(19,20)21)16(22,23)24)4-10(6-11)14(33,17(25,26)27)18(28,29)30/h7,9-11,32-33H,3-6H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate has a molecular weight of 528.33 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 89187951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).