[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate

C23H37F5O4 — CID 87167120

IUPAC[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1(CC(=O)OCC(F)(F)C(F)(F)F)CCCCC1)C(C)(C)C
InChIInChI=1S/C23H37F5O4/c1-7-20(5,6)13-16(19(2,3)4)18(30)32-21(11-9-8-10-12-21)14-17(29)31-15-22(24,25)23(26,27)28/h16H,7-15H2,1-6H3
InChIKeyLFSYRDORWPWDNJ-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.85
Rot. Bonds9

About [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate

[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate (PubChem CID 87167120) has the molecular formula C23H37F5O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Name[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
PubChem CID87167120
Molecular FormulaC23H37F5O4
Molecular Weight472.54 g/mol
Exact Mass472.26
IUPAC Name[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1(CC(=O)OCC(F)(F)C(F)(F)F)CCCCC1)C(C)(C)C
InChIInChI=1S/C23H37F5O4/c1-7-20(5,6)13-16(19(2,3)4)18(30)32-21(11-9-8-10-12-21)14-17(29)31-15-22(24,25)23(26,27)28/h16H,7-15H2,1-6H3
InChIKeyLFSYRDORWPWDNJ-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
[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
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate?
The IUPAC name of [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate (CID 87167120) is [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate.
What is the SMILES notation for [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate?
The canonical SMILES for [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate is CCC(C)(C)CC(C(=O)OC1(CC(=O)OCC(F)(F)C(F)(F)F)CCCCC1)C(C)(C)C.
What is the InChIKey of [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate?
The InChIKey is LFSYRDORWPWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F5O4/c1-7-20(5,6)13-16(19(2,3)4)18(30)32-21(11-9-8-10-12-21)14-17(29)31-15-22(24,25)23(26,27)28/h16H,7-15H2,1-6H3.
What are the key properties of [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate?
[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate has a molecular weight of 472.54 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate is sourced from PubChem (CID 87167120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).