ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine

C13H23N — CID 155692364

IUPACethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(C)=C(\C=C)C1CCCN1.CC
InChIInChI=1S/C11H17N.C2H6/c1-4-9(3)10(5-2)11-7-6-8-12-11;1-2/h4-5,11-12H,1-2,6-8H2,3H3;1-2H3/b10-9+;
InChIKeyGCTVXEWZNXSEAG-RRABGKBLSA-N
MW193.33 g/mol
LogP3.45
Rot. Bonds3

About ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine

ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 155692364) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Nameethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID155692364
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Nameethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(C)=C(\C=C)C1CCCN1.CC
InChIInChI=1S/C11H17N.C2H6/c1-4-9(3)10(5-2)11-7-6-8-12-11;1-2/h4-5,11-12H,1-2,6-8H2,3H3;1-2H3/b10-9+;
InChIKeyGCTVXEWZNXSEAG-RRABGKBLSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-methoxy-3-methylimino-2-pyrrolidin-2-ylprop-1-en-1-amine
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2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
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ethane;methanol;methyl pyrrolidine-2-carboxylate
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2-amino-2-[(2S)-pyrrolidin-2-yl]ethenol
CID 89091294

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine (CID 155692364) is ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(C)=C(\C=C)C1CCCN1.CC.
What is the InChIKey of ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is GCTVXEWZNXSEAG-RRABGKBLSA-N. The full InChI is InChI=1S/C11H17N.C2H6/c1-4-9(3)10(5-2)11-7-6-8-12-11;1-2/h4-5,11-12H,1-2,6-8H2,3H3;1-2H3/b10-9+;.
What are the key properties of ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 193.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 155692364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).