2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane

C29H46F2O — CID 20599714

IUPAC2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane
SMILESC/C=C/CCC1CCC(/C=C/C2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H46F2O/c1-2-3-4-7-23-10-12-25(13-11-23)14-15-26-18-21-28(32-22-26)27-19-16-24(17-20-27)8-5-6-9-29(30)31/h2-3,9,14-15,23-28H,4-8,10-13,16-22H2,1H3/b3-2+,15-14+
InChIKeyZLECSQAXXLMLDQ-UKQKUJQNSA-N
MW448.68 g/mol
LogP9.26
Rot. Bonds10

About 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane

2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane (PubChem CID 20599714) has the molecular formula C29H46F2O and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane.

Molecular Properties

Compound Name2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane
PubChem CID20599714
Molecular FormulaC29H46F2O
Molecular Weight448.68 g/mol
Exact Mass448.35
IUPAC Name2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane
SMILESC/C=C/CCC1CCC(/C=C/C2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H46F2O/c1-2-3-4-7-23-10-12-25(13-11-23)14-15-26-18-21-28(32-22-26)27-19-16-24(17-20-27)8-5-6-9-29(30)31/h2-3,9,14-15,23-28H,4-8,10-13,16-22H2,1H3/b3-2+,15-14+
InChIKeyZLECSQAXXLMLDQ-UKQKUJQNSA-N
XLogP9.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 59.26
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

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane?
The IUPAC name of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane (CID 20599714) is 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane.
What is the SMILES notation for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane?
The canonical SMILES for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane is C/C=C/CCC1CCC(/C=C/C2CCC(C3CCC(CCCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane?
The InChIKey is ZLECSQAXXLMLDQ-UKQKUJQNSA-N. The full InChI is InChI=1S/C29H46F2O/c1-2-3-4-7-23-10-12-25(13-11-23)14-15-26-18-21-28(32-22-26)27-19-16-24(17-20-27)8-5-6-9-29(30)31/h2-3,9,14-15,23-28H,4-8,10-13,16-22H2,1H3/b3-2+,15-14+.
What are the key properties of 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane?
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane has a molecular weight of 448.68 g/mol, XLogP of 9.26, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane is sourced from PubChem (CID 20599714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).