2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C25H39F3O — CID 67865413

IUPAC2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C25H39F3O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-18-25(26,27)28/h14-16,19-22,24H,2-13,17-18H2,1H3
InChIKeyRTUYCJTVNLYGLL-UHFFFAOYSA-N
MW412.58 g/mol
LogP8.01
Rot. Bonds8

About 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 67865413) has the molecular formula C25H39F3O and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID67865413
Molecular FormulaC25H39F3O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C25H39F3O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-18-25(26,27)28/h14-16,19-22,24H,2-13,17-18H2,1H3
InChIKeyRTUYCJTVNLYGLL-UHFFFAOYSA-N
XLogP8.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 67865413) is 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1.
What is the InChIKey of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is RTUYCJTVNLYGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-18-25(26,27)28/h14-16,19-22,24H,2-13,17-18H2,1H3.
What are the key properties of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 412.58 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67865413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).