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

C34H56F2O — CID 20599608

IUPAC2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(CCCCC4CCC(C=C(F)F)CC4)CC3)OC2)CC1
InChIInChI=1S/C34H56F2O/c1-2-3-4-7-27-14-18-30(19-15-27)32-22-23-33(37-25-32)31-20-16-28(17-21-31)9-6-5-8-26-10-12-29(13-11-26)24-34(35)36/h2-3,24,26-33H,4-23,25H2,1H3/b3-2+
InChIKeyCPKDRSGLJYAKSS-NSCUHMNNSA-N
MW518.82 g/mol
LogP10.90
Rot. Bonds11

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

2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane (PubChem CID 20599608) has the molecular formula C34H56F2O and a molecular weight of 518.82 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
PubChem CID20599608
Molecular FormulaC34H56F2O
Molecular Weight518.82 g/mol
Exact Mass518.43
IUPAC Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(CCCCC4CCC(C=C(F)F)CC4)CC3)OC2)CC1
InChIInChI=1S/C34H56F2O/c1-2-3-4-7-27-14-18-30(19-15-27)32-22-23-33(37-25-32)31-20-16-28(17-21-31)9-6-5-8-26-10-12-29(13-11-26)24-34(35)36/h2-3,24,26-33H,4-23,25H2,1H3/b3-2+
InChIKeyCPKDRSGLJYAKSS-NSCUHMNNSA-N
XLogP10.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 510.90
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 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane with MolForge

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Launch Full Analysis

Related Compounds

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-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane?
The IUPAC name of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane (CID 20599608) is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane.
What is the SMILES notation for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane?
The canonical SMILES for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(CCCCC4CCC(C=C(F)F)CC4)CC3)OC2)CC1.
What is the InChIKey of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane?
The InChIKey is CPKDRSGLJYAKSS-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H56F2O/c1-2-3-4-7-27-14-18-30(19-15-27)32-22-23-33(37-25-32)31-20-16-28(17-21-31)9-6-5-8-26-10-12-29(13-11-26)24-34(35)36/h2-3,24,26-33H,4-23,25H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane?
2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane has a molecular weight of 518.82 g/mol, XLogP of 10.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]oxane is sourced from PubChem (CID 20599608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).