1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine

C23H36FN — CID 137399870

IUPAC1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine
SMILESC=C/C(=C\C(=C/C)C(C)(C)F)C(=C)/C=C\C1C(C)CCN1CCCC
InChIInChI=1S/C23H36FN/c1-8-11-15-25-16-14-19(5)22(25)13-12-18(4)20(9-2)17-21(10-3)23(6,7)24/h9-10,12-13,17,19,22H,2,4,8,11,14-16H2,1,3,5-7H3/b13-12-,20-17+,21-10+
InChIKeyFIHXYBVMANALRI-BORBZBPKSA-N
MW345.55 g/mol
LogP6.42
Rot. Bonds9

About 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine

1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine (PubChem CID 137399870) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine
PubChem CID137399870
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine
SMILESC=C/C(=C\C(=C/C)C(C)(C)F)C(=C)/C=C\C1C(C)CCN1CCCC
InChIInChI=1S/C23H36FN/c1-8-11-15-25-16-14-19(5)22(25)13-12-18(4)20(9-2)17-21(10-3)23(6,7)24/h9-10,12-13,17,19,22H,2,4,8,11,14-16H2,1,3,5-7H3/b13-12-,20-17+,21-10+
InChIKeyFIHXYBVMANALRI-BORBZBPKSA-N
XLogP6.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine?
The IUPAC name of 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine (CID 137399870) is 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine?
The canonical SMILES for 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine is C=C/C(=C\C(=C/C)C(C)(C)F)C(=C)/C=C\C1C(C)CCN1CCCC.
What is the InChIKey of 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine?
The InChIKey is FIHXYBVMANALRI-BORBZBPKSA-N. The full InChI is InChI=1S/C23H36FN/c1-8-11-15-25-16-14-19(5)22(25)13-12-18(4)20(9-2)17-21(10-3)23(6,7)24/h9-10,12-13,17,19,22H,2,4,8,11,14-16H2,1,3,5-7H3/b13-12-,20-17+,21-10+.
What are the key properties of 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine?
1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine has a molecular weight of 345.55 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine is sourced from PubChem (CID 137399870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).