2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one

C12H21NO — CID 79190926

IUPAC2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H21NO/c1-10(2)9-11(14)12(3,4)13-7-5-6-8-13/h9H,5-8H2,1-4H3
InChIKeyYJSKACUNXMPNIY-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.40
Rot. Bonds3

About 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one

2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one (PubChem CID 79190926) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one.

Molecular Properties

Compound Name2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
PubChem CID79190926
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H21NO/c1-10(2)9-11(14)12(3,4)13-7-5-6-8-13/h9H,5-8H2,1-4H3
InChIKeyYJSKACUNXMPNIY-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one?
The IUPAC name of 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one (CID 79190926) is 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one.
What is the SMILES notation for 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one?
The canonical SMILES for 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one is CC(C)=CC(=O)C(C)(C)N1CCCC1.
What is the InChIKey of 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one?
The InChIKey is YJSKACUNXMPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)9-11(14)12(3,4)13-7-5-6-8-13/h9H,5-8H2,1-4H3.
What are the key properties of 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one?
2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one is sourced from PubChem (CID 79190926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).