1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane

C22H33F3O — CID 18657553

IUPAC1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H33F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,18-21H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyJYLVYXCGXGSJGM-VMPITWQZSA-N
MW370.50 g/mol
LogP7.03
Rot. Bonds6

About 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane

1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane (PubChem CID 18657553) has the molecular formula C22H33F3O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
PubChem CID18657553
Molecular FormulaC22H33F3O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H33F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,18-21H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyJYLVYXCGXGSJGM-VMPITWQZSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane (CID 18657553) is 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane is CCCCCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The InChIKey is JYLVYXCGXGSJGM-VMPITWQZSA-N. The full InChI is InChI=1S/C22H33F3O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(17-15-20)26-22(23,24)25/h5,8,18-21H,2-4,7,10-17H2,1H3/b8-5+.
What are the key properties of 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane has a molecular weight of 370.50 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane is sourced from PubChem (CID 18657553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).