4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene

C31H49FO — CID 57279687

IUPAC4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1F
InChIInChI=1S/C31H49FO/c1-3-5-7-12-22-33-31-21-20-28(24-30(31)32)29(23-26-14-10-8-11-15-26)27-18-16-25(17-19-27)13-9-6-4-2/h8,10,20-21,24-27,29H,3-7,9,11-19,22-23H2,1-2H3
InChIKeyRFZOSJAZHICDDB-UHFFFAOYSA-N
MW456.73 g/mol
LogP10.00
Rot. Bonds14

About 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene

4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene (PubChem CID 57279687) has the molecular formula C31H49FO and a molecular weight of 456.73 g/mol. Its IUPAC name is 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene.

Molecular Properties

Compound Name4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
PubChem CID57279687
Molecular FormulaC31H49FO
Molecular Weight456.73 g/mol
Exact Mass456.38
IUPAC Name4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1F
InChIInChI=1S/C31H49FO/c1-3-5-7-12-22-33-31-21-20-28(24-30(31)32)29(23-26-14-10-8-11-15-26)27-18-16-25(17-19-27)13-9-6-4-2/h8,10,20-21,24-27,29H,3-7,9,11-19,22-23H2,1-2H3
InChIKeyRFZOSJAZHICDDB-UHFFFAOYSA-N
XLogP10.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
CID 57254495
1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
CID 67831365
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-4-fluorobenzene
CID 57094577
4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
CID 57107062
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-fluorobenzene
CID 57119018
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-ethylbenzene
CID 56997239
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
4-tetradecylcyclohexene
CID 54499913
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene?
The IUPAC name of 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene (CID 57279687) is 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene.
What is the SMILES notation for 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene?
The canonical SMILES for 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene is CCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCCC)CC2)cc1F.
What is the InChIKey of 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene?
The InChIKey is RFZOSJAZHICDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49FO/c1-3-5-7-12-22-33-31-21-20-28(24-30(31)32)29(23-26-14-10-8-11-15-26)27-18-16-25(17-19-27)13-9-6-4-2/h8,10,20-21,24-27,29H,3-7,9,11-19,22-23H2,1-2H3.
What are the key properties of 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene?
4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene has a molecular weight of 456.73 g/mol, XLogP of 10.00, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene is sourced from PubChem (CID 57279687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).