4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene

C27H41F — CID 57107062

IUPAC4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
SMILESCCCCCc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C27H41F/c1-3-5-7-12-24-17-18-25(20-27(24)28)26(19-22-10-8-6-9-11-22)23-15-13-21(4-2)14-16-23/h6,8,17-18,20-23,26H,3-5,7,9-16,19H2,1-2H3
InChIKeyWAWGQHHSYIRZMH-UHFFFAOYSA-N
MW384.62 g/mol
LogP8.60
Rot. Bonds9

About 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene

4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene (PubChem CID 57107062) has the molecular formula C27H41F and a molecular weight of 384.62 g/mol. Its IUPAC name is 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene.

Molecular Properties

Compound Name4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
PubChem CID57107062
Molecular FormulaC27H41F
Molecular Weight384.62 g/mol
Exact Mass384.32
IUPAC Name4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
SMILESCCCCCc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C27H41F/c1-3-5-7-12-24-17-18-25(20-27(24)28)26(19-22-10-8-6-9-11-22)23-15-13-21(4-2)14-16-23/h6,8,17-18,20-23,26H,3-5,7,9-16,19H2,1-2H3
InChIKeyWAWGQHHSYIRZMH-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.60
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 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene?
The IUPAC name of 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene (CID 57107062) is 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene.
What is the SMILES notation for 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene?
The canonical SMILES for 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene is CCCCCc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F.
What is the InChIKey of 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene?
The InChIKey is WAWGQHHSYIRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F/c1-3-5-7-12-24-17-18-25(20-27(24)28)26(19-22-10-8-6-9-11-22)23-15-13-21(4-2)14-16-23/h6,8,17-18,20-23,26H,3-5,7,9-16,19H2,1-2H3.
What are the key properties of 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene?
4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene has a molecular weight of 384.62 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene is sourced from PubChem (CID 57107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).