(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one

C11H15NO — CID 118145402

IUPAC(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
SMILESC=C/C(C)=C/[C@@]1(C)C=C(C)C(=O)N1
InChIInChI=1S/C11H15NO/c1-5-8(2)6-11(4)7-9(3)10(13)12-11/h5-7H,1H2,2-4H3,(H,12,13)/b8-6+/t11-/m0/s1
InChIKeyWVNCVKYTLKRSGL-IOCXFXADSA-N
MW177.25 g/mol
LogP1.95
Rot. Bonds2

About (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one

(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one (PubChem CID 118145402) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one.

Molecular Properties

Compound Name(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
PubChem CID118145402
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one
SMILESC=C/C(C)=C/[C@@]1(C)C=C(C)C(=O)N1
InChIInChI=1S/C11H15NO/c1-5-8(2)6-11(4)7-9(3)10(13)12-11/h5-7H,1H2,2-4H3,(H,12,13)/b8-6+/t11-/m0/s1
InChIKeyWVNCVKYTLKRSGL-IOCXFXADSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The IUPAC name of (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one (CID 118145402) is (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one.
What is the SMILES notation for (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The canonical SMILES for (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one is C=C/C(C)=C/[C@@]1(C)C=C(C)C(=O)N1.
What is the InChIKey of (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
The InChIKey is WVNCVKYTLKRSGL-IOCXFXADSA-N. The full InChI is InChI=1S/C11H15NO/c1-5-8(2)6-11(4)7-9(3)10(13)12-11/h5-7H,1H2,2-4H3,(H,12,13)/b8-6+/t11-/m0/s1.
What are the key properties of (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one?
(5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one has a molecular weight of 177.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]-1H-pyrrol-2-one is sourced from PubChem (CID 118145402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).