5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene

C26H40F2O — CID 71103025

IUPAC5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
SMILESCCOC(C)/C(F)=C\[C@@H](CC)CCC1=CCC(CC(C)C2C=CCCC2)C=C1F
InChIInChI=1S/C26H40F2O/c1-5-21(17-25(27)20(4)29-6-2)12-14-24-15-13-22(18-26(24)28)16-19(3)23-10-8-7-9-11-23/h8,10,15,17-23H,5-7,9,11-14,16H2,1-4H3/b25-17+/t19?,20?,21-,22?,23?/m0/s1
InChIKeyVRLGPZPEDLXVBH-BGTHEOCXSA-N
MW406.60 g/mol
LogP8.25
Rot. Bonds11

About 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene

5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene (PubChem CID 71103025) has the molecular formula C26H40F2O and a molecular weight of 406.60 g/mol. Its IUPAC name is 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
PubChem CID71103025
Molecular FormulaC26H40F2O
Molecular Weight406.60 g/mol
Exact Mass406.30
IUPAC Name5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
SMILESCCOC(C)/C(F)=C\[C@@H](CC)CCC1=CCC(CC(C)C2C=CCCC2)C=C1F
InChIInChI=1S/C26H40F2O/c1-5-21(17-25(27)20(4)29-6-2)12-14-24-15-13-22(18-26(24)28)16-19(3)23-10-8-7-9-11-23/h8,10,15,17-23H,5-7,9,11-14,16H2,1-4H3/b25-17+/t19?,20?,21-,22?,23?/m0/s1
InChIKeyVRLGPZPEDLXVBH-BGTHEOCXSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene (CID 71103025) is 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene is CCOC(C)/C(F)=C\[C@@H](CC)CCC1=CCC(CC(C)C2C=CCCC2)C=C1F.
What is the InChIKey of 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene?
The InChIKey is VRLGPZPEDLXVBH-BGTHEOCXSA-N. The full InChI is InChI=1S/C26H40F2O/c1-5-21(17-25(27)20(4)29-6-2)12-14-24-15-13-22(18-26(24)28)16-19(3)23-10-8-7-9-11-23/h8,10,15,17-23H,5-7,9,11-14,16H2,1-4H3/b25-17+/t19?,20?,21-,22?,23?/m0/s1.
What are the key properties of 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene?
5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene has a molecular weight of 406.60 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 71103025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).