5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane

C33H52F4O — CID 123480399

IUPAC5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C=CC2CCC(C3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)OC3)CC2)CC1
InChIInChI=1S/C33H52F4O/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)30-20-21-32(38-23-30)29-18-16-28(17-19-29)31(34)22-33(35,36)37/h10-11,22,24-30,32H,2-9,12-21,23H2,1H3
InChIKeyZKCLNURCDYIEPR-UHFFFAOYSA-N
MW540.77 g/mol
LogP10.75
Rot. Bonds9

About 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane

5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane (PubChem CID 123480399) has the molecular formula C33H52F4O and a molecular weight of 540.77 g/mol. Its IUPAC name is 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane
PubChem CID123480399
Molecular FormulaC33H52F4O
Molecular Weight540.77 g/mol
Exact Mass540.40
IUPAC Name5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C=CC2CCC(C3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)OC3)CC2)CC1
InChIInChI=1S/C33H52F4O/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)30-20-21-32(38-23-30)29-18-16-28(17-19-29)31(34)22-33(35,36)37/h10-11,22,24-30,32H,2-9,12-21,23H2,1H3
InChIKeyZKCLNURCDYIEPR-UHFFFAOYSA-N
XLogP10.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane with MolForge

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Related Compounds

5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane
CID 123862596
5-propyl-2-[2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethenyl]-1,3-dioxane
CID 123450659
1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-(1,3,3,3-tetrafluoroprop-1-enyl)oxane
CID 123343356
2-[2-(4-ethenylcyclohexyl)ethenyl]-5-(4-pentylcyclohexyl)oxane
CID 76840289
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
[4-[5-[(E)-2-(4-propylcyclohexyl)ethenyl]oxan-2-yl]cyclohexyl]methanol
CID 70829400
5-[2-(4-ethylcyclohexyl)ethenyl]-2-(4-propylcyclohexyl)oxane
CID 76840358
1-hex-1-en-5-ynyl-4-(4-pentylcyclohexyl)cyclohexane
CID 139777145
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189
2-ethenyl-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]oxane
CID 76840292

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane?
The IUPAC name of 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane (CID 123480399) is 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane?
The canonical SMILES for 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane is CCCCCC1CCC(C=CC2CCC(C3CCC(C4CCC(C(F)=CC(F)(F)F)CC4)OC3)CC2)CC1.
What is the InChIKey of 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane?
The InChIKey is ZKCLNURCDYIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52F4O/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)30-20-21-32(38-23-30)29-18-16-28(17-19-29)31(34)22-33(35,36)37/h10-11,22,24-30,32H,2-9,12-21,23H2,1H3.
What are the key properties of 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane?
5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane has a molecular weight of 540.77 g/mol, XLogP of 10.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-2-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxane is sourced from PubChem (CID 123480399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).