[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

C24H41F3O4 — CID 70850297

IUPAC[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C(=O)OCC(F)(F)F)C1(OC(=O)C(C)(CC(C)(C)CC)C(C)C)CCCCC1
InChIInChI=1S/C24H41F3O4/c1-8-18(19(28)30-16-24(25,26)27)23(13-11-10-12-14-23)31-20(29)22(7,17(3)4)15-21(5,6)9-2/h17-18H,8-16H2,1-7H3
InChIKeyNLRPQYARGMLCKG-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.85
Rot. Bonds10

About [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 70850297) has the molecular formula C24H41F3O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID70850297
Molecular FormulaC24H41F3O4
Molecular Weight450.58 g/mol
Exact Mass450.30
IUPAC Name[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C(=O)OCC(F)(F)F)C1(OC(=O)C(C)(CC(C)(C)CC)C(C)C)CCCCC1
InChIInChI=1S/C24H41F3O4/c1-8-18(19(28)30-16-24(25,26)27)23(13-11-10-12-14-23)31-20(29)22(7,17(3)4)15-21(5,6)9-2/h17-18H,8-16H2,1-7H3
InChIKeyNLRPQYARGMLCKG-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 89045555
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
[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-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate
CID 126664054
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161337095
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730

Frequently Asked Questions

What is the IUPAC name of [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 70850297) is [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C(=O)OCC(F)(F)F)C1(OC(=O)C(C)(CC(C)(C)CC)C(C)C)CCCCC1.
What is the InChIKey of [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is NLRPQYARGMLCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F3O4/c1-8-18(19(28)30-16-24(25,26)27)23(13-11-10-12-14-23)31-20(29)22(7,17(3)4)15-21(5,6)9-2/h17-18H,8-16H2,1-7H3.
What are the key properties of [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 450.58 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 70850297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).