1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane

C28H49FO — CID 19695469

IUPAC1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCCCOC1CCC(C2CCC(C3CCC(CC/C=C/C(F)CC)CC3)CC2)CC1
InChIInChI=1S/C28H49FO/c1-3-21-30-28-19-17-26(18-20-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)7-5-6-8-27(29)4-2/h6,8,22-28H,3-5,7,9-21H2,1-2H3/b8-6+
InChIKeyBSTNUPWPEYOSNU-SOFGYWHQSA-N
MW420.70 g/mol
LogP8.67
Rot. Bonds10

About 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane

1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane (PubChem CID 19695469) has the molecular formula C28H49FO and a molecular weight of 420.70 g/mol. Its IUPAC name is 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
PubChem CID19695469
Molecular FormulaC28H49FO
Molecular Weight420.70 g/mol
Exact Mass420.38
IUPAC Name1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCCCOC1CCC(C2CCC(C3CCC(CC/C=C/C(F)CC)CC3)CC2)CC1
InChIInChI=1S/C28H49FO/c1-3-21-30-28-19-17-26(18-20-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)7-5-6-8-27(29)4-2/h6,8,22-28H,3-5,7,9-21H2,1-2H3/b8-6+
InChIKeyBSTNUPWPEYOSNU-SOFGYWHQSA-N
XLogP8.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 58.67
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-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane (CID 19695469) is 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane is CCCOC1CCC(C2CCC(C3CCC(CC/C=C/C(F)CC)CC3)CC2)CC1.
What is the InChIKey of 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is BSTNUPWPEYOSNU-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H49FO/c1-3-21-30-28-19-17-26(18-20-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)7-5-6-8-27(29)4-2/h6,8,22-28H,3-5,7,9-21H2,1-2H3/b8-6+.
What are the key properties of 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane?
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 420.70 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19695469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).