1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane

C27H47FO — CID 19695252

IUPAC1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
SMILESCOC(C)C1CCC(C2CCC(C3CCC(C/C=C/CCCF)CC3)CC2)CC1
InChIInChI=1S/C27H47FO/c1-21(29-2)23-12-14-25(15-13-23)27-18-16-26(17-19-27)24-10-8-22(9-11-24)7-5-3-4-6-20-28/h3,5,21-27H,4,6-20H2,1-2H3/b5-3+
InChIKeyMFUHZWMYKPVGKQ-HWKANZROSA-N
MW406.67 g/mol
LogP8.14
Rot. Bonds9

About 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane

1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 19695252) has the molecular formula C27H47FO and a molecular weight of 406.67 g/mol. Its IUPAC name is 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
PubChem CID19695252
Molecular FormulaC27H47FO
Molecular Weight406.67 g/mol
Exact Mass406.36
IUPAC Name1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
SMILESCOC(C)C1CCC(C2CCC(C3CCC(C/C=C/CCCF)CC3)CC2)CC1
InChIInChI=1S/C27H47FO/c1-21(29-2)23-12-14-25(15-13-23)27-18-16-26(17-19-27)24-10-8-22(9-11-24)7-5-3-4-6-20-28/h3,5,21-27H,4,6-20H2,1-2H3/b5-3+
InChIKeyMFUHZWMYKPVGKQ-HWKANZROSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane (CID 19695252) is 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane is COC(C)C1CCC(C2CCC(C3CCC(C/C=C/CCCF)CC3)CC2)CC1.
What is the InChIKey of 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is MFUHZWMYKPVGKQ-HWKANZROSA-N. The full InChI is InChI=1S/C27H47FO/c1-21(29-2)23-12-14-25(15-13-23)27-18-16-26(17-19-27)24-10-8-22(9-11-24)7-5-3-4-6-20-28/h3,5,21-27H,4,6-20H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane?
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 406.67 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19695252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).