1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

C26H45FO — CID 19695245

IUPAC1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C26H45FO/c1-2-3-20-28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-19-27/h4,6,21-26H,2-3,5,7-20H2,1H3/b6-4+
InChIKeyGSGQEKSZYDIDKP-GQCTYLIASA-N
MW392.64 g/mol
LogP7.89
Rot. Bonds9

About 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 19695245) has the molecular formula C26H45FO and a molecular weight of 392.64 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID19695245
Molecular FormulaC26H45FO
Molecular Weight392.64 g/mol
Exact Mass392.35
IUPAC Name1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C26H45FO/c1-2-3-20-28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-19-27/h4,6,21-26H,2-3,5,7-20H2,1H3/b6-4+
InChIKeyGSGQEKSZYDIDKP-GQCTYLIASA-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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Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
CID 19695409
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (CID 19695245) is 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is CCCCOC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is GSGQEKSZYDIDKP-GQCTYLIASA-N. The full InChI is InChI=1S/C26H45FO/c1-2-3-20-28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-19-27/h4,6,21-26H,2-3,5,7-20H2,1H3/b6-4+.
What are the key properties of 1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]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-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19695245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).