2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione

C12H20O2 — CID 176825471

IUPAC2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione
SMILESCC(C)CC1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C12H20O2/c1-7(2)5-10-11(13)6-9(8(3)4)12(10)14/h7-10H,5-6H2,1-4H3
InChIKeyDMSRJWMWBBQXLZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds3

About 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione

2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione (PubChem CID 176825471) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione
PubChem CID176825471
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione
SMILESCC(C)CC1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C12H20O2/c1-7(2)5-10-11(13)6-9(8(3)4)12(10)14/h7-10H,5-6H2,1-4H3
InChIKeyDMSRJWMWBBQXLZ-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione?
The IUPAC name of 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione (CID 176825471) is 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione.
What is the SMILES notation for 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione?
The canonical SMILES for 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione is CC(C)CC1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione?
The InChIKey is DMSRJWMWBBQXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)5-10-11(13)6-9(8(3)4)12(10)14/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione?
2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione has a molecular weight of 196.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4-propan-2-ylcyclopentane-1,3-dione is sourced from PubChem (CID 176825471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).