1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

C11H17NO2 — CID 103745642

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-6-10(13)12-8-7-11(2,14)9-12/h3-6,14H,7-9H2,1-2H3
InChIKeyKQWYDPASOASVAC-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.10
Rot. Bonds2

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one

1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 103745642) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
PubChem CID103745642
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-6-10(13)12-8-7-11(2,14)9-12/h3-6,14H,7-9H2,1-2H3
InChIKeyKQWYDPASOASVAC-UHFFFAOYSA-N
XLogP1.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one 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)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
CID 131245261
(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
CID 110838701
bis(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 150880281
1-(3-hydroxy-3-propylazetidin-1-yl)hexa-2,4-dien-1-one
CID 77104103
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 178147929
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681
2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355859
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one (CID 103745642) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is KQWYDPASOASVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-5-6-10(13)12-8-7-11(2,14)9-12/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 103745642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).