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

C29H51F — CID 19695443

IUPAC1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C29H51F/c1-2-3-4-5-6-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-8-23-30/h7,10,24-29H,2-6,8-9,11-23H2,1H3/b10-7+
InChIKeyFCGIMEHRBLLZGK-JXMROGBWSA-N
MW418.73 g/mol
LogP9.68
Rot. Bonds11

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

1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane (PubChem CID 19695443) has the molecular formula C29H51F and a molecular weight of 418.73 g/mol. Its IUPAC name is 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
PubChem CID19695443
Molecular FormulaC29H51F
Molecular Weight418.73 g/mol
Exact Mass418.40
IUPAC Name1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C29H51F/c1-2-3-4-5-6-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-8-23-30/h7,10,24-29H,2-6,8-9,11-23H2,1H3/b10-7+
InChIKeyFCGIMEHRBLLZGK-JXMROGBWSA-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-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane?
The IUPAC name of 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane (CID 19695443) is 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane is CCCCCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane?
The InChIKey is FCGIMEHRBLLZGK-JXMROGBWSA-N. The full InChI is InChI=1S/C29H51F/c1-2-3-4-5-6-9-24-11-15-26(16-12-24)28-19-21-29(22-20-28)27-17-13-25(14-18-27)10-7-8-23-30/h7,10,24-29H,2-6,8-9,11-23H2,1H3/b10-7+.
What are the key properties of 1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane?
1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)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-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane is sourced from PubChem (CID 19695443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).