2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane

C31H52F2O — CID 20599693

IUPAC2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane
SMILESCCC/C=C/C1CCC(C2CCC(CCCCC3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C31H52F2O/c1-2-3-4-9-27-18-20-28(21-19-27)29-22-23-30(34-24-29)12-7-5-10-25-14-16-26(17-15-25)11-6-8-13-31(32)33/h4,9,13,25-30H,2-3,5-8,10-12,14-24H2,1H3/b9-4+
InChIKeyIAGXHYSDRZDHLF-RUDMXATFSA-N
MW478.75 g/mol
LogP10.26
Rot. Bonds13

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

2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane (PubChem CID 20599693) has the molecular formula C31H52F2O and a molecular weight of 478.75 g/mol. Its IUPAC name is 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane
PubChem CID20599693
Molecular FormulaC31H52F2O
Molecular Weight478.75 g/mol
Exact Mass478.40
IUPAC Name2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane
SMILESCCC/C=C/C1CCC(C2CCC(CCCCC3CCC(CCCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C31H52F2O/c1-2-3-4-9-27-18-20-28(21-19-27)29-22-23-30(34-24-29)12-7-5-10-25-14-16-26(17-15-25)11-6-8-13-31(32)33/h4,9,13,25-30H,2-3,5-8,10-12,14-24H2,1H3/b9-4+
InChIKeyIAGXHYSDRZDHLF-RUDMXATFSA-N
XLogP10.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 510.26
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
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane?
The IUPAC name of 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane (CID 20599693) is 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane.
What is the SMILES notation for 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane?
The canonical SMILES for 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane is CCC/C=C/C1CCC(C2CCC(CCCCC3CCC(CCCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane?
The InChIKey is IAGXHYSDRZDHLF-RUDMXATFSA-N. The full InChI is InChI=1S/C31H52F2O/c1-2-3-4-9-27-18-20-28(21-19-27)29-22-23-30(34-24-29)12-7-5-10-25-14-16-26(17-15-25)11-6-8-13-31(32)33/h4,9,13,25-30H,2-3,5-8,10-12,14-24H2,1H3/b9-4+.
What are the key properties of 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane?
2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane has a molecular weight of 478.75 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane is sourced from PubChem (CID 20599693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).