2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane

C27H42F2O — CID 20599526

IUPAC2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(/C=C/C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C27H42F2O/c1-2-5-21-12-15-24(16-13-21)25-17-19-26(30-20-25)18-14-23-10-8-22(9-11-23)6-3-4-7-27(28)29/h2,5,7,14,18,21-26H,3-4,6,8-13,15-17,19-20H2,1H3/b5-2+,18-14+
InChIKeyOMAVNMGZRIDYQT-AXTNOSINSA-N
MW420.63 g/mol
LogP8.48
Rot. Bonds8

About 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane

2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane (PubChem CID 20599526) has the molecular formula C27H42F2O and a molecular weight of 420.63 g/mol. Its IUPAC name is 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
PubChem CID20599526
Molecular FormulaC27H42F2O
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(/C=C/C3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C27H42F2O/c1-2-5-21-12-15-24(16-13-21)25-17-19-26(30-20-25)18-14-23-10-8-22(9-11-23)6-3-4-7-27(28)29/h2,5,7,14,18,21-26H,3-4,6,8-13,15-17,19-20H2,1H3/b5-2+,18-14+
InChIKeyOMAVNMGZRIDYQT-AXTNOSINSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 58.48
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-[(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-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
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-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-Difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane
CID 20599458
2-(2,2-Difluoroethenyl)-5-[4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]ethyl]cyclohexyl]oxane
CID 20599459

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane?
The IUPAC name of 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane (CID 20599526) is 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane.
What is the SMILES notation for 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane?
The canonical SMILES for 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane is C/C=C/C1CCC(C2CCC(/C=C/C3CCC(CCCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane?
The InChIKey is OMAVNMGZRIDYQT-AXTNOSINSA-N. The full InChI is InChI=1S/C27H42F2O/c1-2-5-21-12-15-24(16-13-21)25-17-19-26(30-20-25)18-14-23-10-8-22(9-11-23)6-3-4-7-27(28)29/h2,5,7,14,18,21-26H,3-4,6,8-13,15-17,19-20H2,1H3/b5-2+,18-14+.
What are the key properties of 2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane?
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane has a molecular weight of 420.63 g/mol, XLogP of 8.48, 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-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane is sourced from PubChem (CID 20599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).