1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane

C20H29F3 — CID 18657557

IUPAC1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCCC1CCC(/C=C/C#CC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H29F3/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21,22)23/h3,6,16-19H,2,5,8-15H2,1H3/b6-3+
InChIKeyJUSOZORICKXIGS-ZZXKWVIFSA-N
MW326.45 g/mol
LogP6.52
Rot. Bonds3

About 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane

1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane (PubChem CID 18657557) has the molecular formula C20H29F3 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane
PubChem CID18657557
Molecular FormulaC20H29F3
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCCC1CCC(/C=C/C#CC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H29F3/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21,22)23/h3,6,16-19H,2,5,8-15H2,1H3/b6-3+
InChIKeyJUSOZORICKXIGS-ZZXKWVIFSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The IUPAC name of 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane (CID 18657557) is 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane is CCCC1CCC(/C=C/C#CC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The InChIKey is JUSOZORICKXIGS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H29F3/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21,22)23/h3,6,16-19H,2,5,8-15H2,1H3/b6-3+.
What are the key properties of 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane has a molecular weight of 326.45 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[(E)-4-[4-(trifluoromethyl)cyclohexyl]but-1-en-3-ynyl]cyclohexane is sourced from PubChem (CID 18657557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).