1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene

C17H29NO2 — CID 143464128

IUPAC1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COCC=C.COCCN1CCCC1
InChIInChI=1S/C10H14O.C7H15NO/c1-4-7-10(6-3)9-11-8-5-2;1-9-7-6-8-4-2-3-5-8/h4-7H,1-3,8-9H2;2-7H2,1H3/b10-7+;
InChIKeyMCMPXAAUFXRFPM-HCUGZAAXSA-N
MW279.42 g/mol
LogP3.22
Rot. Bonds9

About 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene

1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene (PubChem CID 143464128) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene
PubChem CID143464128
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COCC=C.COCCN1CCCC1
InChIInChI=1S/C10H14O.C7H15NO/c1-4-7-10(6-3)9-11-8-5-2;1-9-7-6-8-4-2-3-5-8/h4-7H,1-3,8-9H2;2-7H2,1H3/b10-7+;
InChIKeyMCMPXAAUFXRFPM-HCUGZAAXSA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(4-Methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
CID 90054690
ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980175
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-N,N-dimethylbutan-1-amine
CID 143227719
1-[2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethyl]pyrrolidine
CID 144107504
carbanide;ethane;1-[2-[(2Z,4E,7E)-5-ethenyl-7-methyldodeca-2,4,7,9,11-pentaen-6-yl]oxyethyl]pyrrolidine;tetrakis(yttrium)
CID 145668106
butyl-ethyl-[2-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]ethyl]-propylazanium
CID 167055850
(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980176
1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
CID 143307518
1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
CID 143378620
1-[2-[(2Z,4E,7E)-5-ethenyl-7-methyldodeca-2,4,7,9,11-pentaen-6-yl]oxyethyl]pyrrolidine
CID 145668107

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene?
The IUPAC name of 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene (CID 143464128) is 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)COCC=C.COCCN1CCCC1.
What is the InChIKey of 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene?
The InChIKey is MCMPXAAUFXRFPM-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H14O.C7H15NO/c1-4-7-10(6-3)9-11-8-5-2;1-9-7-6-8-4-2-3-5-8/h4-7H,1-3,8-9H2;2-7H2,1H3/b10-7+;.
What are the key properties of 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene?
1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene has a molecular weight of 279.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)pyrrolidine;(3E)-3-(prop-2-enoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 143464128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).