1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane

C18H31FO — CID 22375187

IUPAC1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(OCCF)CC2)CC1
InChIInChI=1S/C18H31FO/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-14-13-19/h2,15-18H,1,3-14H2
InChIKeyRCTHYEDCXUAGGS-UHFFFAOYSA-N
MW282.44 g/mol
LogP5.30
Rot. Bonds7

About 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane

1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane (PubChem CID 22375187) has the molecular formula C18H31FO and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane
PubChem CID22375187
Molecular FormulaC18H31FO
Molecular Weight282.44 g/mol
Exact Mass282.24
IUPAC Name1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(OCCF)CC2)CC1
InChIInChI=1S/C18H31FO/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-14-13-19/h2,15-18H,1,3-14H2
InChIKeyRCTHYEDCXUAGGS-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane (CID 22375187) is 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(OCCF)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane?
The InChIKey is RCTHYEDCXUAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FO/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-14-13-19/h2,15-18H,1,3-14H2.
What are the key properties of 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane has a molecular weight of 282.44 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-(2-fluoroethoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 22375187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).