ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane

C28H46F2O2 — CID 143291793

IUPACethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
SMILESC=C/C(OCC1CCC(C=C)CC1)=C(F)\C(F)=C\OCC1CCC(C=C)CC1.CC.CC
InChIInChI=1S/C24H34F2O2.2C2H6/c1-4-18-7-11-20(12-8-18)15-27-17-22(25)24(26)23(6-3)28-16-21-13-9-19(5-2)10-14-21;2*1-2/h4-6,17-21H,1-3,7-16H2;2*1-2H3/b22-17-,24-23-;;
InChIKeyBNCPIPRQTRVLBY-MZVGEXKASA-N
MW452.67 g/mol
LogP9.23
Rot. Bonds10

About ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane

ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane (PubChem CID 143291793) has the molecular formula C28H46F2O2 and a molecular weight of 452.67 g/mol. Its IUPAC name is ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane.

Molecular Properties

Compound Nameethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
PubChem CID143291793
Molecular FormulaC28H46F2O2
Molecular Weight452.67 g/mol
Exact Mass452.35
IUPAC Nameethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
SMILESC=C/C(OCC1CCC(C=C)CC1)=C(F)\C(F)=C\OCC1CCC(C=C)CC1.CC.CC
InChIInChI=1S/C24H34F2O2.2C2H6/c1-4-18-7-11-20(12-8-18)15-27-17-22(25)24(26)23(6-3)28-16-21-13-9-19(5-2)10-14-21;2*1-2/h4-6,17-21H,1-3,7-16H2;2*1-2H3/b22-17-,24-23-;;
InChIKeyBNCPIPRQTRVLBY-MZVGEXKASA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The IUPAC name of ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane (CID 143291793) is ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane.
What is the SMILES notation for ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The canonical SMILES for ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane is C=C/C(OCC1CCC(C=C)CC1)=C(F)\C(F)=C\OCC1CCC(C=C)CC1.CC.CC.
What is the InChIKey of ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
The InChIKey is BNCPIPRQTRVLBY-MZVGEXKASA-N. The full InChI is InChI=1S/C24H34F2O2.2C2H6/c1-4-18-7-11-20(12-8-18)15-27-17-22(25)24(26)23(6-3)28-16-21-13-9-19(5-2)10-14-21;2*1-2/h4-6,17-21H,1-3,7-16H2;2*1-2H3/b22-17-,24-23-;;.
What are the key properties of ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane?
ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane has a molecular weight of 452.67 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane is sourced from PubChem (CID 143291793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).