1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine

C25H44FN — CID 143036764

IUPAC1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
SMILESCC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1
InChIInChI=1S/C25H44FN/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25/h11-13,20-21,23H,7-10,14-19H2,1-6H3/b12-11-,22-13+
InChIKeyANDRMMVKEQVZCE-XMZHQQHLSA-N
MW377.63 g/mol
LogP7.19
Rot. Bonds8

About 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine

1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine (PubChem CID 143036764) has the molecular formula C25H44FN and a molecular weight of 377.63 g/mol. Its IUPAC name is 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
PubChem CID143036764
Molecular FormulaC25H44FN
Molecular Weight377.63 g/mol
Exact Mass377.35
IUPAC Name1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
SMILESCC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1
InChIInChI=1S/C25H44FN/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25/h11-13,20-21,23H,7-10,14-19H2,1-6H3/b12-11-,22-13+
InChIKeyANDRMMVKEQVZCE-XMZHQQHLSA-N
XLogP7.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.63
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine?
The IUPAC name of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine (CID 143036764) is 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine is CC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1.
What is the InChIKey of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine?
The InChIKey is ANDRMMVKEQVZCE-XMZHQQHLSA-N. The full InChI is InChI=1S/C25H44FN/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25/h11-13,20-21,23H,7-10,14-19H2,1-6H3/b12-11-,22-13+.
What are the key properties of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine?
1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine has a molecular weight of 377.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine is sourced from PubChem (CID 143036764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).