4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one

C11H20NO2+ — CID 87264797

IUPAC4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one
SMILESC=C(C)C(=O)C(O)C[N+]1(C)CCCC1
InChIInChI=1S/C11H20NO2/c1-9(2)11(14)10(13)8-12(3)6-4-5-7-12/h10,13H,1,4-8H2,2-3H3/q+1
InChIKeyNLSHGKYYUHDKFB-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.73
Rot. Bonds4

About 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one

4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one (PubChem CID 87264797) has the molecular formula C11H20NO2+ and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one
PubChem CID87264797
Molecular FormulaC11H20NO2+
Molecular Weight198.29 g/mol
Exact Mass198.15
IUPAC Name4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one
SMILESC=C(C)C(=O)C(O)C[N+]1(C)CCCC1
InChIInChI=1S/C11H20NO2/c1-9(2)11(14)10(13)8-12(3)6-4-5-7-12/h10,13H,1,4-8H2,2-3H3/q+1
InChIKeyNLSHGKYYUHDKFB-UHFFFAOYSA-N
XLogP0.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
CID 88853042
2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid
CID 156509272
6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol
CID 70920657
bis(1-(methoxymethyl)-1-methylpyrrolidin-1-ium);carbonate
CID 67154984
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
(1-methylpiperidin-1-ium-1-yl)methyl carbonate
CID 166871618
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247
4-cyclopropyl-2-methylpent-1-en-3-one
CID 115780996
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
4-hydroxy-5-[2-(2-hydroxyethoxy)ethoxy]-2-methylpent-1-en-3-one
CID 142665431

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one?
The IUPAC name of 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one (CID 87264797) is 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one is C=C(C)C(=O)C(O)C[N+]1(C)CCCC1.
What is the InChIKey of 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one?
The InChIKey is NLSHGKYYUHDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO2/c1-9(2)11(14)10(13)8-12(3)6-4-5-7-12/h10,13H,1,4-8H2,2-3H3/q+1.
What are the key properties of 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one?
4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one has a molecular weight of 198.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one is sourced from PubChem (CID 87264797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).