2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane

C27H46F2O2 — CID 20599458

IUPAC2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane
SMILESCCCCCC1CCC(C2CCC(OCCCC3CCC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C27H46F2O2/c1-2-3-4-6-21-8-11-23(12-9-21)24-13-16-25(17-14-24)30-18-5-7-22-10-15-26(31-20-22)19-27(28)29/h19,21-26H,2-18,20H2,1H3
InChIKeyFMUOYYBKASESAH-UHFFFAOYSA-N
MW440.66 g/mol
LogP8.30
Rot. Bonds11

About 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane

2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane (PubChem CID 20599458) has the molecular formula C27H46F2O2 and a molecular weight of 440.66 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane
PubChem CID20599458
Molecular FormulaC27H46F2O2
Molecular Weight440.66 g/mol
Exact Mass440.35
IUPAC Name2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane
SMILESCCCCCC1CCC(C2CCC(OCCCC3CCC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C27H46F2O2/c1-2-3-4-6-21-8-11-23(12-9-21)24-13-16-25(17-14-24)30-18-5-7-22-10-15-26(31-20-22)19-27(28)29/h19,21-26H,2-18,20H2,1H3
InChIKeyFMUOYYBKASESAH-UHFFFAOYSA-N
XLogP8.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772
1-(2,2-Difluoroethenyl)-4-(4-octoxycyclohexyl)cyclohexane
CID 19842845
1-(2,2-Difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
CID 19842878
1-(2,2-Difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
CID 19842897
1-(2,2-Difluoroethenyl)-4-(4-nonoxycyclohexyl)cyclohexane
CID 19842902
2-(2,2-Difluoroethenyl)-5-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane (CID 20599458) is 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane is CCCCCC1CCC(C2CCC(OCCCC3CCC(C=C(F)F)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane?
The InChIKey is FMUOYYBKASESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46F2O2/c1-2-3-4-6-21-8-11-23(12-9-21)24-13-16-25(17-14-24)30-18-5-7-22-10-15-26(31-20-22)19-27(28)29/h19,21-26H,2-18,20H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane?
2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane has a molecular weight of 440.66 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[3-[4-(4-pentylcyclohexyl)cyclohexyl]oxypropyl]oxane is sourced from PubChem (CID 20599458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).