[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate

C23H35F3O5 — CID 153411367

IUPAC[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
SMILESCCCOC(=O)/C=C/C1CCC(OC(=O)C2CCC(OCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H35F3O5/c1-2-15-30-21(27)13-6-17-4-9-20(10-5-17)31-22(28)18-7-11-19(12-8-18)29-16-3-14-23(24,25)26/h6,13,17-20H,2-5,7-12,14-16H2,1H3/b13-6+
InChIKeyGMVAEOLLMCKPPS-AWNIVKPZSA-N
MW448.52 g/mol
LogP5.52
Rot. Bonds10

About [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate

[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate (PubChem CID 153411367) has the molecular formula C23H35F3O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
PubChem CID153411367
Molecular FormulaC23H35F3O5
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
SMILESCCCOC(=O)/C=C/C1CCC(OC(=O)C2CCC(OCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H35F3O5/c1-2-15-30-21(27)13-6-17-4-9-20(10-5-17)31-22(28)18-7-11-19(12-8-18)29-16-3-14-23(24,25)26/h6,13,17-20H,2-5,7-12,14-16H2,1H3/b13-6+
InChIKeyGMVAEOLLMCKPPS-AWNIVKPZSA-N
XLogP5.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate
CID 15530339
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 141639092
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,5-pentafluoropentoxy)cyclohexane-1-carboxylate
CID 141639097
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)cyclohexane-1-carboxylate
CID 141639098
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658317
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658321
(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658323
(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658324
(4-methylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658326
(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658328

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate (CID 153411367) is [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate is CCCOC(=O)/C=C/C1CCC(OC(=O)C2CCC(OCCCC(F)(F)F)CC2)CC1.
What is the InChIKey of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate?
The InChIKey is GMVAEOLLMCKPPS-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H35F3O5/c1-2-15-30-21(27)13-6-17-4-9-20(10-5-17)31-22(28)18-7-11-19(12-8-18)29-16-3-14-23(24,25)26/h6,13,17-20H,2-5,7-12,14-16H2,1H3/b13-6+.
What are the key properties of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate?
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 153411367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).