1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine

C20H35NO — CID 135225350

IUPAC1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine
SMILESC=C/C(=C\C=C(/C)OCCCCCC)CCCN1CCCC1
InChIInChI=1S/C20H35NO/c1-4-6-7-10-18-22-19(3)13-14-20(5-2)12-11-17-21-15-8-9-16-21/h5,13-14H,2,4,6-12,15-18H2,1,3H3/b19-13+,20-14+
InChIKeyRNESRJOUKJFVFC-IWGRKNQJSA-N
MW305.51 g/mol
LogP5.48
Rot. Bonds12

About 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine

1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine (PubChem CID 135225350) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine.

Molecular Properties

Compound Name1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine
PubChem CID135225350
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine
SMILESC=C/C(=C\C=C(/C)OCCCCCC)CCCN1CCCC1
InChIInChI=1S/C20H35NO/c1-4-6-7-10-18-22-19(3)13-14-20(5-2)12-11-17-21-15-8-9-16-21/h5,13-14H,2,4,6-12,15-18H2,1,3H3/b19-13+,20-14+
InChIKeyRNESRJOUKJFVFC-IWGRKNQJSA-N
XLogP5.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine?
The IUPAC name of 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine (CID 135225350) is 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine.
What is the SMILES notation for 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine?
The canonical SMILES for 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine is C=C/C(=C\C=C(/C)OCCCCCC)CCCN1CCCC1.
What is the InChIKey of 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine?
The InChIKey is RNESRJOUKJFVFC-IWGRKNQJSA-N. The full InChI is InChI=1S/C20H35NO/c1-4-6-7-10-18-22-19(3)13-14-20(5-2)12-11-17-21-15-8-9-16-21/h5,13-14H,2,4,6-12,15-18H2,1,3H3/b19-13+,20-14+.
What are the key properties of 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine?
1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine has a molecular weight of 305.51 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6E)-4-ethenyl-7-hexoxyocta-4,6-dienyl]pyrrolidine is sourced from PubChem (CID 135225350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).