2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine

C20H29NO2 — CID 143435370

IUPAC2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
SMILESC=C/C=C\C=C\CO/C(=C/C=C)C/C=C\COCC1CCCN1
InChIInChI=1S/C20H29NO2/c1-3-5-6-7-9-17-23-20(12-4-2)14-8-10-16-22-18-19-13-11-15-21-19/h3-10,12,19,21H,1-2,11,13-18H2/b6-5-,9-7+,10-8-,20-12+
InChIKeyRMUVFBRFHCWWKX-IBBDNIEOSA-N
MW315.46 g/mol
LogP4.09
Rot. Bonds12

About 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine

2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine (PubChem CID 143435370) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
PubChem CID143435370
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
SMILESC=C/C=C\C=C\CO/C(=C/C=C)C/C=C\COCC1CCCN1
InChIInChI=1S/C20H29NO2/c1-3-5-6-7-9-17-23-20(12-4-2)14-8-10-16-22-18-19-13-11-15-21-19/h3-10,12,19,21H,1-2,11,13-18H2/b6-5-,9-7+,10-8-,20-12+
InChIKeyRMUVFBRFHCWWKX-IBBDNIEOSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
CID 143435286
(5S)-5-(cyclohexa-1,5-dien-1-yloxymethyl)pyrrolidin-3-ol
CID 70205711
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435316
ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435369
(2R)-2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]pyrrolidine
CID 144029622
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
CID 143435287
(2R)-2-[[(Z)-pent-2-enoxy]methyl]pyrrolidine
CID 143435302
(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435317
(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
CID 143435349
(2R)-2-[[(3Z)-penta-1,3-dien-2-yl]oxymethyl]pyrrolidine
CID 143435395

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?
The IUPAC name of 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine (CID 143435370) is 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine.
What is the SMILES notation for 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?
The canonical SMILES for 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine is C=C/C=C\C=C\CO/C(=C/C=C)C/C=C\COCC1CCCN1.
What is the InChIKey of 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?
The InChIKey is RMUVFBRFHCWWKX-IBBDNIEOSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-5-6-7-9-17-23-20(12-4-2)14-8-10-16-22-18-19-13-11-15-21-19/h3-10,12,19,21H,1-2,11,13-18H2/b6-5-,9-7+,10-8-,20-12+.
What are the key properties of 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine?
2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine has a molecular weight of 315.46 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine is sourced from PubChem (CID 143435370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).