1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane

C25H41F3O — CID 134173885

IUPAC1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane
SMILESC/C=C(\C=C/C(CC)C1CCC(C2CCC(CCCC)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C25H41F3O/c1-4-7-8-19-9-11-22(12-10-19)23-15-13-21(14-16-23)20(5-2)17-18-24(6-3)29-25(26,27)28/h6,17-23H,4-5,7-16H2,1-3H3/b18-17-,24-6+
InChIKeyJZBDWHYQUQLFDG-BVXPJFKDSA-N
MW414.60 g/mol
LogP8.81
Rot. Bonds9

About 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane

1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane (PubChem CID 134173885) has the molecular formula C25H41F3O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane
PubChem CID134173885
Molecular FormulaC25H41F3O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane
SMILESC/C=C(\C=C/C(CC)C1CCC(C2CCC(CCCC)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C25H41F3O/c1-4-7-8-19-9-11-22(12-10-19)23-15-13-21(14-16-23)20(5-2)17-18-24(6-3)29-25(26,27)28/h6,17-23H,4-5,7-16H2,1-3H3/b18-17-,24-6+
InChIKeyJZBDWHYQUQLFDG-BVXPJFKDSA-N
XLogP8.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane (CID 134173885) is 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane is C/C=C(\C=C/C(CC)C1CCC(C2CCC(CCCC)CC2)CC1)OC(F)(F)F.
What is the InChIKey of 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane?
The InChIKey is JZBDWHYQUQLFDG-BVXPJFKDSA-N. The full InChI is InChI=1S/C25H41F3O/c1-4-7-8-19-9-11-22(12-10-19)23-15-13-21(14-16-23)20(5-2)17-18-24(6-3)29-25(26,27)28/h6,17-23H,4-5,7-16H2,1-3H3/b18-17-,24-6+.
What are the key properties of 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane?
1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane has a molecular weight of 414.60 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 134173885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).