1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane

C26H45FO — CID 19695231

IUPAC1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C26H45FO/c1-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)7-5-3-2-4-6-20-27/h5,7,21-26H,2-4,6,8-20H2,1H3/b7-5+
InChIKeyCYGKFFYCVXFPMV-FNORWQNLSA-N
MW392.64 g/mol
LogP7.89
Rot. Bonds9

About 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane

1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane (PubChem CID 19695231) has the molecular formula C26H45FO and a molecular weight of 392.64 g/mol. Its IUPAC name is 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
PubChem CID19695231
Molecular FormulaC26H45FO
Molecular Weight392.64 g/mol
Exact Mass392.35
IUPAC Name1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1
InChIInChI=1S/C26H45FO/c1-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)7-5-3-2-4-6-20-27/h5,7,21-26H,2-4,6,8-20H2,1H3/b7-5+
InChIKeyCYGKFFYCVXFPMV-FNORWQNLSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 57.89
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)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane (CID 19695231) is 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane is COC1CCC(C2CCC(C3CCC(/C=C/CCCCCF)CC3)CC2)CC1.
What is the InChIKey of 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is CYGKFFYCVXFPMV-FNORWQNLSA-N. The full InChI is InChI=1S/C26H45FO/c1-28-26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)7-5-3-2-4-6-20-27/h5,7,21-26H,2-4,6,8-20H2,1H3/b7-5+.
What are the key properties of 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 392.64 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19695231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).