1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

C27H47FO — CID 19695318

IUPAC1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(COC)CC3)CC2)CC1
InChIInChI=1S/C27H47FO/c1-3-27(28)7-5-4-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)20-29-2/h4,6,21-27H,3,5,7-20H2,1-2H3/b6-4+
InChIKeyCXJKYKVBQZUNSJ-GQCTYLIASA-N
MW406.67 g/mol
LogP8.14
Rot. Bonds9

About 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (PubChem CID 19695318) has the molecular formula C27H47FO and a molecular weight of 406.67 g/mol. Its IUPAC name is 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
PubChem CID19695318
Molecular FormulaC27H47FO
Molecular Weight406.67 g/mol
Exact Mass406.36
IUPAC Name1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(COC)CC3)CC2)CC1
InChIInChI=1S/C27H47FO/c1-3-27(28)7-5-4-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)20-29-2/h4,6,21-27H,3,5,7-20H2,1-2H3/b6-4+
InChIKeyCXJKYKVBQZUNSJ-GQCTYLIASA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (CID 19695318) is 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is CCC(F)CC/C=C/C1CCC(C2CCC(C3CCC(COC)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is CXJKYKVBQZUNSJ-GQCTYLIASA-N. The full InChI is InChI=1S/C27H47FO/c1-3-27(28)7-5-4-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)20-29-2/h4,6,21-27H,3,5,7-20H2,1-2H3/b6-4+.
What are the key properties of 1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)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-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19695318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).