(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one

C9H13NO2 — CID 41145554

IUPAC(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one
SMILESC=CCN1C(=O)C(C)=C(C)[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-4-5-10-8(11)6(2)7(3)9(10)12/h4,8,11H,1,5H2,2-3H3/t8-/m0/s1
InChIKeyUVKNWADERUIOIU-QMMMGPOBSA-N
MW167.21 g/mol
LogP0.67
Rot. Bonds2

About (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one

(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one (PubChem CID 41145554) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one
PubChem CID41145554
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one
SMILESC=CCN1C(=O)C(C)=C(C)[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-4-5-10-8(11)6(2)7(3)9(10)12/h4,8,11H,1,5H2,2-3H3/t8-/m0/s1
InChIKeyUVKNWADERUIOIU-QMMMGPOBSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1,3,4-trimethyl-2H-pyrrol-5-one
CID 138965474
2-hydroxy-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
CID 118342014
2-hydroxy-3,4-dimethyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
CID 118342156
2-hydroxy-1-methyl-3-(trifluoromethyl)-2H-pyrrol-5-one
CID 147205791
2-hydroxy-1-methyl-2H-pyrrol-5-one
CID 12119960
1-tert-butyl-2-hydroxy-2H-pyrrol-5-one
CID 12229405
1-butyl-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 5038937
2-hydroxy-4-methyl-1-prop-2-enyl-2H-pyrrol-5-one
CID 10942654
2-hydroxy-1-prop-2-enyl-2H-pyrrol-5-one
CID 12119959
2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde
CID 13250058
1-(3-Hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 61206770
1-ethyl-2-hydroxy-2H-pyrrol-5-one
CID 68342716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one (CID 41145554) is (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one is C=CCN1C(=O)C(C)=C(C)[C@@H]1O.
What is the InChIKey of (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one?
The InChIKey is UVKNWADERUIOIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-5-10-8(11)6(2)7(3)9(10)12/h4,8,11H,1,5H2,2-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one?
(2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one has a molecular weight of 167.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3,4-dimethyl-1-prop-2-enyl-2H-pyrrol-5-one is sourced from PubChem (CID 41145554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).