5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane

C29H48F2O — CID 20599973

IUPAC5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C29H48F2O/c1-2-3-4-9-28-20-14-25(22-32-28)8-6-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)15-21-29(30)31/h4,9,21,23-28H,2-3,5-8,10-20,22H2,1H3/b9-4+
InChIKeyHQJVYQNSEADQPQ-RUDMXATFSA-N
MW450.70 g/mol
LogP9.48
Rot. Bonds11

About 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane

5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane (PubChem CID 20599973) has the molecular formula C29H48F2O and a molecular weight of 450.70 g/mol. Its IUPAC name is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
PubChem CID20599973
Molecular FormulaC29H48F2O
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C29H48F2O/c1-2-3-4-9-28-20-14-25(22-32-28)8-6-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)15-21-29(30)31/h4,9,21,23-28H,2-3,5-8,10-20,22H2,1H3/b9-4+
InChIKeyHQJVYQNSEADQPQ-RUDMXATFSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 59.48
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'}

Analyze 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane with MolForge

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Launch Full Analysis

Related Compounds

1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
2-(2,2-Difluoroethenyl)-5-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]oxane
CID 20599461
2-(2,2-Difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane
CID 20599463
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-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]oxane
CID 20599466
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-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599509

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane (CID 20599973) is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane.
What is the SMILES notation for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The canonical SMILES for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane is CCC/C=C/C1CCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The InChIKey is HQJVYQNSEADQPQ-RUDMXATFSA-N. The full InChI is InChI=1S/C29H48F2O/c1-2-3-4-9-28-20-14-25(22-32-28)8-6-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)15-21-29(30)31/h4,9,21,23-28H,2-3,5-8,10-20,22H2,1H3/b9-4+.
What are the key properties of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane has a molecular weight of 450.70 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane is sourced from PubChem (CID 20599973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).