2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine

C12H21NO — CID 142125216

IUPAC2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C=C/CC)OCC1CCCN1
InChIInChI=1S/C12H21NO/c1-3-5-8-12(4-2)14-10-11-7-6-9-13-11/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/b8-5-,12-4+
InChIKeyKLKOSFOYYABMDO-QJQXSPRCSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds5

About 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine

2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine (PubChem CID 142125216) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Name2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
PubChem CID142125216
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C=C/CC)OCC1CCCN1
InChIInChI=1S/C12H21NO/c1-3-5-8-12(4-2)14-10-11-7-6-9-13-11/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/b8-5-,12-4+
InChIKeyKLKOSFOYYABMDO-QJQXSPRCSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
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

(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-[(2,6-Dimethylcyclohexa-2,4-dien-1-yl)oxymethyl]pyrrolidine
CID 123251310
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
2-(5-Ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)pyrrolidine
CID 145138570
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen
CID 145472969
2-[[(E)-but-2-enoxy]methyl]pyrrolidine
CID 62332852
2-(But-3-en-2-yloxymethyl)pyrrolidine
CID 62382130
2-(But-2-enoxymethyl)pyrrolidine
CID 76939979

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine?
The IUPAC name of 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine (CID 142125216) is 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine?
The canonical SMILES for 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine is C/C=C(\C=C/CC)OCC1CCCN1.
What is the InChIKey of 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine?
The InChIKey is KLKOSFOYYABMDO-QJQXSPRCSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-5-8-12(4-2)14-10-11-7-6-9-13-11/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/b8-5-,12-4+.
What are the key properties of 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine?
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 142125216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).