2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione

C13H21NO2 — CID 45093768

IUPAC2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione
SMILESCCN(CC)CC1(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-6-14(7-2)8-13(5)11(15)9(3)10(4)12(13)16/h6-8H2,1-5H3
InChIKeyQUBHOTVBAOIQNN-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds4

About 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione

2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione (PubChem CID 45093768) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione
PubChem CID45093768
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione
SMILESCCN(CC)CC1(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-6-14(7-2)8-13(5)11(15)9(3)10(4)12(13)16/h6-8H2,1-5H3
InChIKeyQUBHOTVBAOIQNN-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione (CID 45093768) is 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione is CCN(CC)CC1(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione?
The InChIKey is QUBHOTVBAOIQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-14(7-2)8-13(5)11(15)9(3)10(4)12(13)16/h6-8H2,1-5H3.
What are the key properties of 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione?
2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-2,4,5-trimethylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 45093768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).