1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one

C13H23NO — CID 70862659

IUPAC1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one
SMILESCC(C)=CC(N1CCCC1=O)C(C)(C)C
InChIInChI=1S/C13H23NO/c1-10(2)9-11(13(3,4)5)14-8-6-7-12(14)15/h9,11H,6-8H2,1-5H3
InChIKeyCJRSPCUDYWNULA-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.99
Rot. Bonds2

About 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one

1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one (PubChem CID 70862659) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one
PubChem CID70862659
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one
SMILESCC(C)=CC(N1CCCC1=O)C(C)(C)C
InChIInChI=1S/C13H23NO/c1-10(2)9-11(13(3,4)5)14-8-6-7-12(14)15/h9,11H,6-8H2,1-5H3
InChIKeyCJRSPCUDYWNULA-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
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 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one?
The IUPAC name of 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one (CID 70862659) is 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one is CC(C)=CC(N1CCCC1=O)C(C)(C)C.
What is the InChIKey of 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one?
The InChIKey is CJRSPCUDYWNULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)9-11(13(3,4)5)14-8-6-7-12(14)15/h9,11H,6-8H2,1-5H3.
What are the key properties of 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one?
1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,5-trimethylhex-4-en-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 70862659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).