1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane

C25H45F — CID 19695255

IUPAC1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane
SMILESCCCCCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C25H45F/c1-2-3-4-5-6-7-8-11-22-13-17-24(18-14-22)25-19-15-23(16-20-25)12-9-10-21-26/h9,12,22-25H,2-8,10-11,13-21H2,1H3/b12-9+
InChIKeyCWTVQUGHLKAZNP-FMIVXFBMSA-N
MW364.63 g/mol
LogP8.66
Rot. Bonds12

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

1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane (PubChem CID 19695255) has the molecular formula C25H45F and a molecular weight of 364.63 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane
PubChem CID19695255
Molecular FormulaC25H45F
Molecular Weight364.63 g/mol
Exact Mass364.35
IUPAC Name1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane
SMILESCCCCCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C25H45F/c1-2-3-4-5-6-7-8-11-22-13-17-24(18-14-22)25-19-15-23(16-20-25)12-9-10-21-26/h9,12,22-25H,2-8,10-11,13-21H2,1H3/b12-9+
InChIKeyCWTVQUGHLKAZNP-FMIVXFBMSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.63
LogP ≤ 58.66
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-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane (CID 19695255) is 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane is CCCCCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane?
The InChIKey is CWTVQUGHLKAZNP-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H45F/c1-2-3-4-5-6-7-8-11-22-13-17-24(18-14-22)25-19-15-23(16-20-25)12-9-10-21-26/h9,12,22-25H,2-8,10-11,13-21H2,1H3/b12-9+.
What are the key properties of 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane?
1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane has a molecular weight of 364.63 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane is sourced from PubChem (CID 19695255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).