4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene

C25H38F2O — CID 138534900

IUPAC4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
SMILESC=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H38F2O/c1-5-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23(6-2)25(27)24(26)18(4)28-7-3/h6,16,19-21H,4-5,7-15,17H2,1-3H3/b23-6-,25-24-
InChIKeyWSLUFHMOKUWJJH-QRVBGGETSA-N
MW392.57 g/mol
LogP8.36
Rot. Bonds9

About 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene

4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene (PubChem CID 138534900) has the molecular formula C25H38F2O and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene.

Molecular Properties

Compound Name4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
PubChem CID138534900
Molecular FormulaC25H38F2O
Molecular Weight392.57 g/mol
Exact Mass392.29
IUPAC Name4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
SMILESC=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H38F2O/c1-5-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23(6-2)25(27)24(26)18(4)28-7-3/h6,16,19-21H,4-5,7-15,17H2,1-3H3/b23-6-,25-24-
InChIKeyWSLUFHMOKUWJJH-QRVBGGETSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 58.36
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 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene?
The IUPAC name of 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene (CID 138534900) is 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene.
What is the SMILES notation for 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene?
The canonical SMILES for 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene is C=C(OCC)/C(F)=C(F)\C(=C/C)C1=CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene?
The InChIKey is WSLUFHMOKUWJJH-QRVBGGETSA-N. The full InChI is InChI=1S/C25H38F2O/c1-5-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23(6-2)25(27)24(26)18(4)28-7-3/h6,16,19-21H,4-5,7-15,17H2,1-3H3/b23-6-,25-24-.
What are the key properties of 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene?
4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene has a molecular weight of 392.57 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene is sourced from PubChem (CID 138534900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).