1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol

C9H17NO — CID 103728831

IUPAC1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol
SMILESC/C=C/CN1CCC(C)(O)C1
InChIInChI=1S/C9H17NO/c1-3-4-6-10-7-5-9(2,11)8-10/h3-4,11H,5-8H2,1-2H3/b4-3+
InChIKeyYJENOCMTLSGORO-ONEGZZNKSA-N
MW155.24 g/mol
LogP1.02
Rot. Bonds2

About 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol

1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol (PubChem CID 103728831) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol
PubChem CID103728831
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol
SMILESC/C=C/CN1CCC(C)(O)C1
InChIInChI=1S/C9H17NO/c1-3-4-6-10-7-5-9(2,11)8-10/h3-4,11H,5-8H2,1-2H3/b4-3+
InChIKeyYJENOCMTLSGORO-ONEGZZNKSA-N
XLogP1.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol (CID 103728831) is 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol is C/C=C/CN1CCC(C)(O)C1.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol?
The InChIKey is YJENOCMTLSGORO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-4-6-10-7-5-9(2,11)8-10/h3-4,11H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol?
1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol has a molecular weight of 155.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103728831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).