3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine

C12H19NO — CID 129210430

IUPAC3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine
SMILESC=C/C(=C\C=C(/C)C1CCNC1)OC
InChIInChI=1S/C12H19NO/c1-4-12(14-3)6-5-10(2)11-7-8-13-9-11/h4-6,11,13H,1,7-9H2,2-3H3/b10-5+,12-6+
InChIKeyLXZJUFIRMVNUFP-NPPOFJFTSA-N
MW193.29 g/mol
LogP2.26
Rot. Bonds4

About 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine

3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine (PubChem CID 129210430) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine
PubChem CID129210430
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine
SMILESC=C/C(=C\C=C(/C)C1CCNC1)OC
InChIInChI=1S/C12H19NO/c1-4-12(14-3)6-5-10(2)11-7-8-13-9-11/h4-6,11,13H,1,7-9H2,2-3H3/b10-5+,12-6+
InChIKeyLXZJUFIRMVNUFP-NPPOFJFTSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.26
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'}

Analyze 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4E)-3-ethyl-4-(1-fluoroprop-2-enylidene)-6-methoxy-N-methyloct-5-en-1-amine
CID 134301409
3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine
CID 157032682
4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 88308841
3-(5-Methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
CID 129210426
2-(4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
CID 130246395
5-Methoxy-2-methyl-6-(pyrrolidin-3-ylmethyl)-1,2-dihydropyridine
CID 135135401
2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine
CID 141176617
4-[(2Z,4E)-5-methoxyhepta-2,4-dien-4-yl]piperidine
CID 142254546
(3Z)-2-methoxyhexa-1,3-diene;3-[(E)-prop-1-enyl]pyrrolidine
CID 142933399
ethane;4-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 143276794
ethane;4-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]piperidine
CID 143617057
2-[1-[(3E,5E)-6-methoxy-3,4,5-trimethylocta-3,5,7-trien-2-yl]pyrrolidin-3-yl]ethanamine
CID 143623302

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine?
The IUPAC name of 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine (CID 129210430) is 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine.
What is the SMILES notation for 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine?
The canonical SMILES for 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine is C=C/C(=C\C=C(/C)C1CCNC1)OC.
What is the InChIKey of 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine?
The InChIKey is LXZJUFIRMVNUFP-NPPOFJFTSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-12(14-3)6-5-10(2)11-7-8-13-9-11/h4-6,11,13H,1,7-9H2,2-3H3/b10-5+,12-6+.
What are the key properties of 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine?
3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine has a molecular weight of 193.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine is sourced from PubChem (CID 129210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).