1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane

C24H41F3 — CID 139983585

IUPAC1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(/C=C/CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H41F3/c1-2-3-4-5-6-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-8-19-24(25,26)27/h7,10,20-23H,2-6,8-9,11-19H2,1H3/b10-7+
InChIKeyBEBSYSXNWUUZCY-JXMROGBWSA-N
MW386.59 g/mol
LogP8.86
Rot. Bonds10

About 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane

1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane (PubChem CID 139983585) has the molecular formula C24H41F3 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
PubChem CID139983585
Molecular FormulaC24H41F3
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(/C=C/CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H41F3/c1-2-3-4-5-6-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-8-19-24(25,26)27/h7,10,20-23H,2-6,8-9,11-19H2,1H3/b10-7+
InChIKeyBEBSYSXNWUUZCY-JXMROGBWSA-N
XLogP8.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
CID 139777145
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151
1-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
1-(3-methoxyprop-1-enyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54047469
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-ethenyl-4-[(E)-4-(4-nonylcyclohexyl)but-1-enyl]cyclohexane
CID 19070167
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57322732
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-[(E)-5-fluoropent-1-enyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695446
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane (CID 139983585) is 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane is CCCCCCCC1CCC(C2CCC(/C=C/CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane?
The InChIKey is BEBSYSXNWUUZCY-JXMROGBWSA-N. The full InChI is InChI=1S/C24H41F3/c1-2-3-4-5-6-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-8-19-24(25,26)27/h7,10,20-23H,2-6,8-9,11-19H2,1H3/b10-7+.
What are the key properties of 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane?
1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane has a molecular weight of 386.59 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 139983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).