2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane

C21H34F2O — CID 20599491

IUPAC2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
SMILESCCCCCC1CCC(/C=C/C2CCC(CC=C(F)F)CC2)OC1
InChIInChI=1S/C21H34F2O/c1-2-3-4-5-19-11-14-20(24-16-19)13-10-17-6-8-18(9-7-17)12-15-21(22)23/h10,13,15,17-20H,2-9,11-12,14,16H2,1H3/b13-10+
InChIKeyVAGGDRXSGYHXED-JLHYYAGUSA-N
MW340.50 g/mol
LogP6.89
Rot. Bonds8

About 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane

2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane (PubChem CID 20599491) has the molecular formula C21H34F2O and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
PubChem CID20599491
Molecular FormulaC21H34F2O
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
SMILESCCCCCC1CCC(/C=C/C2CCC(CC=C(F)F)CC2)OC1
InChIInChI=1S/C21H34F2O/c1-2-3-4-5-19-11-14-20(24-16-19)13-10-17-6-8-18(9-7-17)12-15-21(22)23/h10,13,15,17-20H,2-9,11-12,14,16H2,1H3/b13-10+
InChIKeyVAGGDRXSGYHXED-JLHYYAGUSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.89
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'}

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Related Compounds

(2r,4r,4Ar,7r,8ar)-4-fluro-4,7-dimethyl-2-((e)-prop-1-en-1-yl)octahydro-2h-chromene
CID 154573994
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-(2,2-Difluoroethenyl)-5-[4-(4-propylcyclohexyl)butyl]oxane
CID 20599473
2-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599488
2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599509
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599556
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599591
2-[4-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599667

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane?
The IUPAC name of 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane (CID 20599491) is 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane.
What is the SMILES notation for 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane?
The canonical SMILES for 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane is CCCCCC1CCC(/C=C/C2CCC(CC=C(F)F)CC2)OC1.
What is the InChIKey of 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane?
The InChIKey is VAGGDRXSGYHXED-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H34F2O/c1-2-3-4-5-19-11-14-20(24-16-19)13-10-17-6-8-18(9-7-17)12-15-21(22)23/h10,13,15,17-20H,2-9,11-12,14,16H2,1H3/b13-10+.
What are the key properties of 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane?
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane has a molecular weight of 340.50 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane is sourced from PubChem (CID 20599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).