[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

C22H38F2O4 — CID 70850353

IUPAC[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(CC(=O)OCC(C)(F)F)CCCC1)C(C)C
InChIInChI=1S/C22H38F2O4/c1-8-19(4,5)14-20(6,16(2)3)18(26)28-22(11-9-10-12-22)13-17(25)27-15-21(7,23)24/h16H,8-15H2,1-7H3
InChIKeyVNUSBYJFSQWVKV-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.92
Rot. Bonds10

About [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 70850353) has the molecular formula C22H38F2O4 and a molecular weight of 404.54 g/mol. Its IUPAC name is [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID70850353
Molecular FormulaC22H38F2O4
Molecular Weight404.54 g/mol
Exact Mass404.27
IUPAC Name[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(CC(=O)OCC(C)(F)F)CCCC1)C(C)C
InChIInChI=1S/C22H38F2O4/c1-8-19(4,5)14-20(6,16(2)3)18(26)28-22(11-9-10-12-22)13-17(25)27-15-21(7,23)24/h16H,8-15H2,1-7H3
InChIKeyVNUSBYJFSQWVKV-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850297
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
CID 87167120
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030597
[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
[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-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 70850353) is [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C)(C(=O)OC1(CC(=O)OCC(C)(F)F)CCCC1)C(C)C.
What is the InChIKey of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is VNUSBYJFSQWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2O4/c1-8-19(4,5)14-20(6,16(2)3)18(26)28-22(11-9-10-12-22)13-17(25)27-15-21(7,23)24/h16H,8-15H2,1-7H3.
What are the key properties of [1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 404.54 g/mol, XLogP of 5.92, 10 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]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 70850353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).