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

C13H21NO — CID 142819065

IUPAC1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine
SMILESC=C/C=C(\C=C/C)OCCN1CCCC1
InChIInChI=1S/C13H21NO/c1-3-7-13(8-4-2)15-12-11-14-9-5-6-10-14/h3-4,7-8H,1,5-6,9-12H2,2H3/b8-4-,13-7+
InChIKeySPLUJUMLONKBTE-UYPGYXLJSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds6

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

1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine (PubChem CID 142819065) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine
PubChem CID142819065
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine
SMILESC=C/C=C(\C=C/C)OCCN1CCCC1
InChIInChI=1S/C13H21NO/c1-3-7-13(8-4-2)15-12-11-14-9-5-6-10-14/h3-4,7-8H,1,5-6,9-12H2,2H3/b8-4-,13-7+
InChIKeySPLUJUMLONKBTE-UYPGYXLJSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine
CID 146527891
[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
CID 145107636
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
CID 110459707
1-[(3E)-3-methylhexa-3,5-dienyl]pyrrolidine
CID 144835688
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
CID 143407124
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
2-piperidin-1-ylethyl (Z)-3-methoxyprop-2-enoate
CID 149063981
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl (E)-but-2-enoate
CID 6283253
prop-1-ene;1-propylpyrrolidine
CID 143531885
2-piperidin-1-ylethyl 2-chloroacetate
CID 12849131
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
CID 162367138
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine?
The IUPAC name of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine (CID 142819065) is 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine is C=C/C=C(\C=C/C)OCCN1CCCC1.
What is the InChIKey of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine?
The InChIKey is SPLUJUMLONKBTE-UYPGYXLJSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-7-13(8-4-2)15-12-11-14-9-5-6-10-14/h3-4,7-8H,1,5-6,9-12H2,2H3/b8-4-,13-7+.
What are the key properties of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine?
1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine is sourced from PubChem (CID 142819065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).