2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine

C24H39FN2 — CID 166669571

IUPAC2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine
SMILES[H]/N=C/C(=C\CC)C(C)/C(F)=C\C(\N=C1/C(C)CC(C)C1CC)=C(\C)CCC
InChIInChI=1S/C24H39FN2/c1-8-11-16(4)23(14-22(25)19(7)20(15-26)12-9-2)27-24-18(6)13-17(5)21(24)10-3/h12,14-15,17-19,21,26H,8-11,13H2,1-7H3/b20-12+,22-14+,23-16+,26-15+,27-24+
InChIKeyMMSXTRZHYRJZSG-AHTRGOSQSA-N
MW374.59 g/mol
LogP7.68
Rot. Bonds9

About 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine

2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine (PubChem CID 166669571) has the molecular formula C24H39FN2 and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine.

Molecular Properties

Compound Name2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine
PubChem CID166669571
Molecular FormulaC24H39FN2
Molecular Weight374.59 g/mol
Exact Mass374.31
IUPAC Name2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine
SMILES[H]/N=C/C(=C\CC)C(C)/C(F)=C\C(\N=C1/C(C)CC(C)C1CC)=C(\C)CCC
InChIInChI=1S/C24H39FN2/c1-8-11-16(4)23(14-22(25)19(7)20(15-26)12-9-2)27-24-18(6)13-17(5)21(24)10-3/h12,14-15,17-19,21,26H,8-11,13H2,1-7H3/b20-12+,22-14+,23-16+,26-15+,27-24+
InChIKeyMMSXTRZHYRJZSG-AHTRGOSQSA-N
XLogP7.68
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine?
The IUPAC name of 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine (CID 166669571) is 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine.
What is the SMILES notation for 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine?
The canonical SMILES for 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine is [H]/N=C/C(=C\CC)C(C)/C(F)=C\C(\N=C1/C(C)CC(C)C1CC)=C(\C)CCC.
What is the InChIKey of 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine?
The InChIKey is MMSXTRZHYRJZSG-AHTRGOSQSA-N. The full InChI is InChI=1S/C24H39FN2/c1-8-11-16(4)23(14-22(25)19(7)20(15-26)12-9-2)27-24-18(6)13-17(5)21(24)10-3/h12,14-15,17-19,21,26H,8-11,13H2,1-7H3/b20-12+,22-14+,23-16+,26-15+,27-24+.
What are the key properties of 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine?
2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine has a molecular weight of 374.59 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4E,6E,9Z)-7-fluoro-9-methanimidoyl-4,8-dimethyldodeca-4,6,9-trien-5-yl]-3,5-dimethylcyclopentan-1-imine is sourced from PubChem (CID 166669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).