1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane

C29H51F — CID 19695342

IUPAC1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(CC/C=C/CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H51F/c1-2-3-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-5-4-6-8-23-30/h4-5,24-29H,2-3,6-23H2,1H3/b5-4+
InChIKeyOMNBIEATWIBZGB-SNAWJCMRSA-N
MW418.73 g/mol
LogP9.68
Rot. Bonds11

About 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane

1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 19695342) has the molecular formula C29H51F and a molecular weight of 418.73 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID19695342
Molecular FormulaC29H51F
Molecular Weight418.73 g/mol
Exact Mass418.40
IUPAC Name1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(CC/C=C/CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H51F/c1-2-3-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-5-4-6-8-23-30/h4-5,24-29H,2-3,6-23H2,1H3/b5-4+
InChIKeyOMNBIEATWIBZGB-SNAWJCMRSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane (CID 19695342) is 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(C3CCC(CC/C=C/CCCF)CC3)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is OMNBIEATWIBZGB-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H51F/c1-2-3-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-5-4-6-8-23-30/h4-5,24-29H,2-3,6-23H2,1H3/b5-4+.
What are the key properties of 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane?
1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 418.73 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19695342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).