[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate

C20H33F3O4 — CID 129118463

IUPAC[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H33F3O4/c1-14(2)17(24)27-16-10-8-6-7-9-15(11-12-16)18(3,4)26-13-19(5,25)20(21,22)23/h15-16,25H,1,6-13H2,2-5H3
InChIKeyWDHWICRFDQVWAX-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.94
Rot. Bonds6

About [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate

[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate (PubChem CID 129118463) has the molecular formula C20H33F3O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
PubChem CID129118463
Molecular FormulaC20H33F3O4
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C20H33F3O4/c1-14(2)17(24)27-16-10-8-6-7-9-15(11-12-16)18(3,4)26-13-19(5,25)20(21,22)23/h15-16,25H,1,6-13H2,2-5H3
InChIKeyWDHWICRFDQVWAX-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cycloheptyl] 2-methylprop-2-enoate
CID 129118474
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118471
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
CID 129118502
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
CID 129118859
[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
CID 129118739
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate (CID 129118463) is [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CC1.
What is the InChIKey of [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate?
The InChIKey is WDHWICRFDQVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O4/c1-14(2)17(24)27-16-10-8-6-7-9-15(11-12-16)18(3,4)26-13-19(5,25)20(21,22)23/h15-16,25H,1,6-13H2,2-5H3.
What are the key properties of [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate?
[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).