(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one

C12H17NO — CID 59887614

IUPAC(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
SMILESCC1=NCC(=O)/C1=C(\C)C(C)=C(C)C
InChIInChI=1S/C12H17NO/c1-7(2)8(3)9(4)12-10(5)13-6-11(12)14/h6H2,1-5H3/b12-9+
InChIKeyKLXREUJQJGVVAW-FMIVXFBMSA-N
MW191.27 g/mol
LogP2.70
Rot. Bonds1

About (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one

(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one (PubChem CID 59887614) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one.

Molecular Properties

Compound Name(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
PubChem CID59887614
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
SMILESCC1=NCC(=O)/C1=C(\C)C(C)=C(C)C
InChIInChI=1S/C12H17NO/c1-7(2)8(3)9(4)12-10(5)13-6-11(12)14/h6H2,1-5H3/b12-9+
InChIKeyKLXREUJQJGVVAW-FMIVXFBMSA-N
XLogP2.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-propan-2-ylidene-2H-pyrrol-3-one
CID 59887606
4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
CID 72588155
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one?
The IUPAC name of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one (CID 59887614) is (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one.
What is the SMILES notation for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one?
The canonical SMILES for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one is CC1=NCC(=O)/C1=C(\C)C(C)=C(C)C.
What is the InChIKey of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one?
The InChIKey is KLXREUJQJGVVAW-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H17NO/c1-7(2)8(3)9(4)12-10(5)13-6-11(12)14/h6H2,1-5H3/b12-9+.
What are the key properties of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one?
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one is sourced from PubChem (CID 59887614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).