3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine

C9H15NO — CID 123350753

IUPAC3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine
SMILESC=CC(=C)C1(C)CCN(O)C1
InChIInChI=1S/C9H15NO/c1-4-8(2)9(3)5-6-10(11)7-9/h4,11H,1-2,5-7H2,3H3
InChIKeyZQVBSULJRSWORS-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.83
Rot. Bonds2

About 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine

3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine (PubChem CID 123350753) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine
PubChem CID123350753
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine
SMILESC=CC(=C)C1(C)CCN(O)C1
InChIInChI=1S/C9H15NO/c1-4-8(2)9(3)5-6-10(11)7-9/h4,11H,1-2,5-7H2,3H3
InChIKeyZQVBSULJRSWORS-UHFFFAOYSA-N
XLogP1.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-buta-1,3-dien-2-yl-3-fluoro-1-hydroxypyrrolidine
CID 155131373
(3R)-1-hydroxy-3-methyl-3-prop-2-enylpyrrolidine
CID 89369696
(3S)-3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine
CID 149553606
N-(2,2-diethylpent-4-enyl)-N-ethylhydroxylamine
CID 155131371

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine?
The IUPAC name of 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine (CID 123350753) is 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine is C=CC(=C)C1(C)CCN(O)C1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine?
The InChIKey is ZQVBSULJRSWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-8(2)9(3)5-6-10(11)7-9/h4,11H,1-2,5-7H2,3H3.
What are the key properties of 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine?
3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine has a molecular weight of 153.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1-hydroxy-3-methylpyrrolidine is sourced from PubChem (CID 123350753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).