[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate

C19H31F3O4 — CID 129118673

IUPAC[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(CC)(OC(C)(C)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C19H31F3O4/c1-7-18(26-16(4,5)17(6,24)19(20,21)22)11-8-9-14(10-12-18)25-15(23)13(2)3/h14,24H,2,7-12H2,1,3-6H3
InChIKeyDOSXHFYVKQOCDY-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.70
Rot. Bonds6

About [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate

[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate (PubChem CID 129118673) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
PubChem CID129118673
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(CC)(OC(C)(C)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C19H31F3O4/c1-7-18(26-16(4,5)17(6,24)19(20,21)22)11-8-9-14(10-12-18)25-15(23)13(2)3/h14,24H,2,7-12H2,1,3-6H3
InChIKeyDOSXHFYVKQOCDY-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.70
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-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
CID 129118748
[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
CID 129118646
[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
CID 129118739
[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
CID 129118502
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
CID 129118859
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[4-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cycloheptyl] 2-methylprop-2-enoate
CID 129118474
[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
CID 129118463
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The IUPAC name of [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate (CID 129118673) is [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(CC)(OC(C)(C)C(C)(O)C(F)(F)F)CC1.
What is the InChIKey of [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The InChIKey is DOSXHFYVKQOCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O4/c1-7-18(26-16(4,5)17(6,24)19(20,21)22)11-8-9-14(10-12-18)25-15(23)13(2)3/h14,24H,2,7-12H2,1,3-6H3.
What are the key properties of [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate has a molecular weight of 380.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).