3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one

C11H17NO — CID 167081202

IUPAC3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one
SMILESC=C(C)C(C1=CC(=O)NC1)C(C)C
InChIInChI=1S/C11H17NO/c1-7(2)11(8(3)4)9-5-10(13)12-6-9/h5,8,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyGSTGJWCFZBHBCD-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.89
Rot. Bonds3

About 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one

3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one (PubChem CID 167081202) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one
PubChem CID167081202
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one
SMILESC=C(C)C(C1=CC(=O)NC1)C(C)C
InChIInChI=1S/C11H17NO/c1-7(2)11(8(3)4)9-5-10(13)12-6-9/h5,8,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyGSTGJWCFZBHBCD-UHFFFAOYSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one (CID 167081202) is 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one is C=C(C)C(C1=CC(=O)NC1)C(C)C.
What is the InChIKey of 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one?
The InChIKey is GSTGJWCFZBHBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7(2)11(8(3)4)9-5-10(13)12-6-9/h5,8,11H,1,6H2,2-4H3,(H,12,13).
What are the key properties of 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one?
3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one has a molecular weight of 179.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 167081202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).