2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate

C17H26F2O5 — CID 157484794

IUPAC2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate
SMILESC=C(C)C(=O)OC1(C(O)CCC(=O)OCC(C)(F)F)CCCCC1
InChIInChI=1S/C17H26F2O5/c1-12(2)15(22)24-17(9-5-4-6-10-17)13(20)7-8-14(21)23-11-16(3,18)19/h13,20H,1,4-11H2,2-3H3
InChIKeyWPUULVYMLOINFX-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.15
Rot. Bonds8

About 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate

2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate (PubChem CID 157484794) has the molecular formula C17H26F2O5 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate
PubChem CID157484794
Molecular FormulaC17H26F2O5
Molecular Weight348.39 g/mol
Exact Mass348.17
IUPAC Name2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate
SMILESC=C(C)C(=O)OC1(C(O)CCC(=O)OCC(C)(F)F)CCCCC1
InChIInChI=1S/C17H26F2O5/c1-12(2)15(22)24-17(9-5-4-6-10-17)13(20)7-8-14(21)23-11-16(3,18)19/h13,20H,1,4-11H2,2-3H3
InChIKeyWPUULVYMLOINFX-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
1-[1-(2-methylprop-2-enoyloxy)cyclopentyl]ethyl 2,2-dimethylpropanoate
CID 90362040
[2,3-dioxo-3-(1-propan-2-ylcyclohexyl)oxypropyl] 2-methylprop-2-enoate
CID 118503796
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;butan-2-yl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methylprop-2-enoate;(4-hydroxyphenyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate;(6,6,6-trifluoro-2-methylhexan-2-yl) 2-methylprop-2-enoate;trimethyl(prop-2-enyl)silane
CID 158969897
[1-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 130411163

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate?
The IUPAC name of 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate (CID 157484794) is 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate.
What is the SMILES notation for 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate?
The canonical SMILES for 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate is C=C(C)C(=O)OC1(C(O)CCC(=O)OCC(C)(F)F)CCCCC1.
What is the InChIKey of 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate?
The InChIKey is WPUULVYMLOINFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O5/c1-12(2)15(22)24-17(9-5-4-6-10-17)13(20)7-8-14(21)23-11-16(3,18)19/h13,20H,1,4-11H2,2-3H3.
What are the key properties of 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate?
2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate has a molecular weight of 348.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-hydroxy-4-[1-(2-methylprop-2-enoyloxy)cyclohexyl]butanoate is sourced from PubChem (CID 157484794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).