2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane

C19H30F2O — CID 20599732

IUPAC2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane
SMILESC=CCCC1CCC(C2CCC(CCC=C(F)F)CO2)CC1
InChIInChI=1S/C19H30F2O/c1-2-3-5-15-8-11-17(12-9-15)18-13-10-16(14-22-18)6-4-7-19(20)21/h2,7,15-18H,1,3-6,8-14H2
InChIKeyIJBYOGIGDZXTRZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP6.11
Rot. Bonds7

About 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane

2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane (PubChem CID 20599732) has the molecular formula C19H30F2O and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane
PubChem CID20599732
Molecular FormulaC19H30F2O
Molecular Weight312.44 g/mol
Exact Mass312.23
IUPAC Name2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane
SMILESC=CCCC1CCC(C2CCC(CCC=C(F)F)CO2)CC1
InChIInChI=1S/C19H30F2O/c1-2-3-5-15-8-11-17(12-9-15)18-13-10-16(14-22-18)6-4-7-19(20)21/h2,7,15-18H,1,3-6,8-14H2
InChIKeyIJBYOGIGDZXTRZ-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-pentylcyclohexyl)ethyl]oxane
CID 20599454

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane (CID 20599732) is 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane is C=CCCC1CCC(C2CCC(CCC=C(F)F)CO2)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane?
The InChIKey is IJBYOGIGDZXTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2O/c1-2-3-5-15-8-11-17(12-9-15)18-13-10-16(14-22-18)6-4-7-19(20)21/h2,7,15-18H,1,3-6,8-14H2.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane?
2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane has a molecular weight of 312.44 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-5-(4,4-difluorobut-3-enyl)oxane is sourced from PubChem (CID 20599732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).