3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine

C21H31NO2 — CID 134576697

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine
SMILESC=C/C=C\C=C(/C)OCCN1CCC(C)(O/C(C=C)=C/C=C\C)C1
InChIInChI=1S/C21H31NO2/c1-6-9-11-12-19(4)23-17-16-22-15-14-21(5,18-22)24-20(8-3)13-10-7-2/h6-13H,1,3,14-18H2,2,4-5H3/b10-7-,11-9-,19-12+,20-13+
InChIKeyIZCOXPBBUUYRHD-DUJPEHJDSA-N
MW329.48 g/mol
LogP4.78
Rot. Bonds10

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine (PubChem CID 134576697) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine
PubChem CID134576697
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine
SMILESC=C/C=C\C=C(/C)OCCN1CCC(C)(O/C(C=C)=C/C=C\C)C1
InChIInChI=1S/C21H31NO2/c1-6-9-11-12-19(4)23-17-16-22-15-14-21(5,18-22)24-20(8-3)13-10-7-2/h6-13H,1,3,14-18H2,2,4-5H3/b10-7-,11-9-,19-12+,20-13+
InChIKeyIZCOXPBBUUYRHD-DUJPEHJDSA-N
XLogP4.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine (CID 134576697) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine is C=C/C=C\C=C(/C)OCCN1CCC(C)(O/C(C=C)=C/C=C\C)C1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The InChIKey is IZCOXPBBUUYRHD-DUJPEHJDSA-N. The full InChI is InChI=1S/C21H31NO2/c1-6-9-11-12-19(4)23-17-16-22-15-14-21(5,18-22)24-20(8-3)13-10-7-2/h6-13H,1,3,14-18H2,2,4-5H3/b10-7-,11-9-,19-12+,20-13+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine has a molecular weight of 329.48 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxyethyl]-3-methylpyrrolidine is sourced from PubChem (CID 134576697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).