[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate

C17H28F2O4 — CID 58559966

IUPAC[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC(=O)OCC(C)(F)F)CCCCC1
InChIInChI=1S/C17H28F2O4/c1-5-15(2,3)14(21)23-17(9-7-6-8-10-17)11-13(20)22-12-16(4,18)19/h5-12H2,1-4H3
InChIKeyDWSURLGMMQRKTE-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.26
Rot. Bonds7

About [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate

[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58559966) has the molecular formula C17H28F2O4 and a molecular weight of 334.40 g/mol. Its IUPAC name is [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58559966
Molecular FormulaC17H28F2O4
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Name[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC(=O)OCC(C)(F)F)CCCCC1
InChIInChI=1S/C17H28F2O4/c1-5-15(2,3)14(21)23-17(9-7-6-8-10-17)11-13(20)22-12-16(4,18)19/h5-12H2,1-4H3
InChIKeyDWSURLGMMQRKTE-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
CID 87167120
[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 157314608
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057
[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 158651074

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate (CID 58559966) is [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC(=O)OCC(C)(F)F)CCCCC1.
What is the InChIKey of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is DWSURLGMMQRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O4/c1-5-15(2,3)14(21)23-17(9-7-6-8-10-17)11-13(20)22-12-16(4,18)19/h5-12H2,1-4H3.
What are the key properties of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate?
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 334.40 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58559966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).