1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane

C18H31FO — CID 57006729

IUPAC1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane
SMILESC=CCCC1CCC(C(F)COC2CCCCC2)CC1
InChIInChI=1S/C18H31FO/c1-2-3-7-15-10-12-16(13-11-15)18(19)14-20-17-8-5-4-6-9-17/h2,15-18H,1,3-14H2
InChIKeyYDDBMVIPWNFEEO-UHFFFAOYSA-N
MW282.44 g/mol
LogP5.45
Rot. Bonds7

About 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane

1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane (PubChem CID 57006729) has the molecular formula C18H31FO and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane
PubChem CID57006729
Molecular FormulaC18H31FO
Molecular Weight282.44 g/mol
Exact Mass282.24
IUPAC Name1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane
SMILESC=CCCC1CCC(C(F)COC2CCCCC2)CC1
InChIInChI=1S/C18H31FO/c1-2-3-7-15-10-12-16(13-11-15)18(19)14-20-17-8-5-4-6-9-17/h2,15-18H,1,3-14H2
InChIKeyYDDBMVIPWNFEEO-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane (CID 57006729) is 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane is C=CCCC1CCC(C(F)COC2CCCCC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane?
The InChIKey is YDDBMVIPWNFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FO/c1-2-3-7-15-10-12-16(13-11-15)18(19)14-20-17-8-5-4-6-9-17/h2,15-18H,1,3-14H2.
What are the key properties of 1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane?
1-but-3-enyl-4-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane has a molecular weight of 282.44 g/mol, XLogP of 5.45, 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-(2-cyclohexyloxy-1-fluoroethyl)cyclohexane is sourced from PubChem (CID 57006729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).