4,4,5-trimethylcyclopentane-1,2,3-trione

C8H10O3 — CID 140640209

IUPAC4,4,5-trimethylcyclopentane-1,2,3-trione
SMILESCC1C(=O)C(=O)C(=O)C1(C)C
InChIInChI=1S/C8H10O3/c1-4-5(9)6(10)7(11)8(4,2)3/h4H,1-3H3
InChIKeyQTXMWLQQGCGBOF-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.37
Rot. Bonds

About 4,4,5-trimethylcyclopentane-1,2,3-trione

4,4,5-trimethylcyclopentane-1,2,3-trione (PubChem CID 140640209) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 4,4,5-trimethylcyclopentane-1,2,3-trione.

Molecular Properties

Compound Name4,4,5-trimethylcyclopentane-1,2,3-trione
PubChem CID140640209
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name4,4,5-trimethylcyclopentane-1,2,3-trione
SMILESCC1C(=O)C(=O)C(=O)C1(C)C
InChIInChI=1S/C8H10O3/c1-4-5(9)6(10)7(11)8(4,2)3/h4H,1-3H3
InChIKeyQTXMWLQQGCGBOF-UHFFFAOYSA-N
XLogP0.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
1,3,4,4-tetramethylazetidin-2-one
CID 122674816
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
2,2,5-trimethyloxolane-3,4-dione
CID 90721871
(4R)-3,3,4-trimethylazetidin-2-one
CID 59064361
2,4,4,5,5-pentamethylcyclopentane-1,3-dione
CID 20686650
4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
CID 140639927
(4S,5S)-1,3,3,4,5-pentamethylpyrrolidin-2-one
CID 59868897
3,3,4-trimethyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 66823698
4-methylazetidine-2,3-dione
CID 141376893
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
2,3,3-trimethylcyclopentan-1-one
CID 12842713

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylcyclopentane-1,2,3-trione?
The IUPAC name of 4,4,5-trimethylcyclopentane-1,2,3-trione (CID 140640209) is 4,4,5-trimethylcyclopentane-1,2,3-trione.
What is the SMILES notation for 4,4,5-trimethylcyclopentane-1,2,3-trione?
The canonical SMILES for 4,4,5-trimethylcyclopentane-1,2,3-trione is CC1C(=O)C(=O)C(=O)C1(C)C.
What is the InChIKey of 4,4,5-trimethylcyclopentane-1,2,3-trione?
The InChIKey is QTXMWLQQGCGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5(9)6(10)7(11)8(4,2)3/h4H,1-3H3.
What are the key properties of 4,4,5-trimethylcyclopentane-1,2,3-trione?
4,4,5-trimethylcyclopentane-1,2,3-trione has a molecular weight of 154.16 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylcyclopentane-1,2,3-trione is sourced from PubChem (CID 140640209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).