5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane

C21H35FO — CID 57112750

IUPAC5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane
SMILESCCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1
InChIInChI=1S/C21H35FO/c1-2-3-4-16-5-7-17(8-6-16)19-11-14-21(23-15-19)18-9-12-20(22)13-10-18/h12,16-19,21H,2-11,13-15H2,1H3
InChIKeyZUVPZACDCSTJKG-UHFFFAOYSA-N
MW322.51 g/mol
LogP6.43
Rot. Bonds5

About 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane

5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane (PubChem CID 57112750) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane
PubChem CID57112750
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane
SMILESCCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1
InChIInChI=1S/C21H35FO/c1-2-3-4-16-5-7-17(8-6-16)19-11-14-21(23-15-19)18-9-12-20(22)13-10-18/h12,16-19,21H,2-11,13-15H2,1H3
InChIKeyZUVPZACDCSTJKG-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane?
The IUPAC name of 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane (CID 57112750) is 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane is CCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane?
The InChIKey is ZUVPZACDCSTJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO/c1-2-3-4-16-5-7-17(8-6-16)19-11-14-21(23-15-19)18-9-12-20(22)13-10-18/h12,16-19,21H,2-11,13-15H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane?
5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane has a molecular weight of 322.51 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-(4-fluorocyclohex-3-en-1-yl)oxane is sourced from PubChem (CID 57112750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).