3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole

C11H17NO — CID 165410929

IUPAC3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(/OC)C1=C(C)CNC1
InChIInChI=1S/C11H17NO/c1-8(2)5-11(13-4)10-7-12-6-9(10)3/h5,12H,1,6-7H2,2-4H3/b11-5+
InChIKeyCFZLZYMKGVYTEN-VZUCSPMQSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds3

About 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole

3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole (PubChem CID 165410929) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
PubChem CID165410929
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(/OC)C1=C(C)CNC1
InChIInChI=1S/C11H17NO/c1-8(2)5-11(13-4)10-7-12-6-9(10)3/h5,12H,1,6-7H2,2-4H3/b11-5+
InChIKeyCFZLZYMKGVYTEN-VZUCSPMQSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole (CID 165410929) is 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole is C=C(C)/C=C(/OC)C1=C(C)CNC1.
What is the InChIKey of 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The InChIKey is CFZLZYMKGVYTEN-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(2)5-11(13-4)10-7-12-6-9(10)3/h5,12H,1,6-7H2,2-4H3/b11-5+.
What are the key properties of 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole has a molecular weight of 179.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-methoxy-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 165410929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).